REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x2f_1_D DATA FIRST_RESID 3 DATA SEQUENCE EFSXEDLIPL VNRLQDAFSX XXXXADLDLP QIAVVGGQSA GKSSVLENFV DATA SEQUENCE GRDFLPRGSG IVTRRPLVLQ LVNATTEYAE FLHCKGKKFT DFEEVRLEIE DATA SEQUENCE AETDRVTGTN KGISPVPINL RVYSPHVLNL TLVDLPGXTK VPVGDQPPDI DATA SEQUENCE EFQIRDXLXQ FVTKENCLIL AVSPANSDLA NSDALKVAKE VDPQGQRTIG DATA SEQUENCE VITKLDLXDE GTDARDVLEN KLLPLRRGYI GVVNRSQKDI DGKKDITAAL DATA SEQUENCE AAERKFFLSH PSYRHLADRX GTPYLQKVLN QQLTNHIRDT LPGLRNKLQS DATA SEQUENCE QLLSIEKEVE EYKNFXXXXX XXXSRVXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXDEXLRXY HALKEALSII GNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.635 176.600 0.058 0.000 1.382 3 E CA 0.000 56.431 56.400 0.052 0.000 0.976 3 E CB 0.000 29.728 29.700 0.047 0.000 0.812 4 F N 3.168 123.115 119.950 -0.004 0.000 2.578 4 F HA 0.323 4.850 4.527 0.001 0.000 0.376 4 F C 0.060 175.858 175.800 -0.003 0.000 1.085 4 F CA 1.291 59.288 58.000 -0.005 0.000 1.260 4 F CB 0.738 39.734 39.000 -0.007 0.000 1.095 4 F HN 0.089 nan 8.300 nan 0.000 0.573 8 D N 0.832 121.103 120.400 -0.216 0.000 2.218 8 D HA -0.068 4.572 4.640 0.001 0.000 0.204 8 D C 1.426 177.688 176.300 -0.063 0.000 0.976 8 D CA 0.770 54.686 54.000 -0.140 0.000 0.853 8 D CB 0.250 40.944 40.800 -0.177 0.000 0.939 8 D HN 0.100 nan 8.370 nan 0.000 0.481 9 L N 0.660 121.840 121.223 -0.071 0.000 2.446 9 L HA 0.014 4.354 4.340 0.001 0.000 0.219 9 L C 2.167 179.028 176.870 -0.015 0.000 1.116 9 L CA 0.279 55.115 54.840 -0.007 0.000 0.844 9 L CB -0.550 41.526 42.059 0.028 0.000 0.970 9 L HN 0.016 nan 8.230 nan 0.000 0.457 10 I N 1.386 121.937 120.570 -0.031 0.000 2.145 10 I HA -0.220 3.950 4.170 0.001 0.000 0.244 10 I C -0.034 176.082 176.117 -0.001 0.000 1.075 10 I CA 1.796 63.084 61.300 -0.019 0.000 1.332 10 I CB -2.106 35.882 38.000 -0.021 0.000 1.033 10 I HN 0.170 nan 8.210 nan 0.000 0.410 11 P HA -0.117 nan 4.420 nan 0.000 0.220 11 P C 2.156 179.463 177.300 0.012 0.000 1.148 11 P CA 1.114 64.221 63.100 0.011 0.000 0.803 11 P CB 0.073 31.777 31.700 0.008 0.000 0.782 12 L N -0.082 121.145 121.223 0.006 0.000 2.071 12 L HA -0.073 4.267 4.340 0.001 0.000 0.201 12 L C 2.186 179.052 176.870 -0.006 0.000 1.076 12 L CA 1.154 55.996 54.840 0.003 0.000 0.755 12 L CB -0.891 41.170 42.059 0.005 0.000 0.915 12 L HN -0.144 nan 8.230 nan 0.000 0.445 13 V N -1.055 118.852 119.914 -0.012 0.000 2.324 13 V HA -0.260 3.861 4.120 0.001 0.000 0.250 13 V C 2.190 178.275 176.094 -0.015 0.000 1.060 13 V CA 2.293 64.578 62.300 -0.024 0.000 1.042 13 V CB -1.325 30.482 31.823 -0.026 0.000 0.650 13 V HN 0.534 nan 8.190 nan 0.000 0.450 14 N N 0.646 119.346 118.700 0.000 0.000 2.142 14 N HA -0.126 4.614 4.740 0.001 0.000 0.186 14 N C 1.957 177.492 175.510 0.043 0.000 1.023 14 N CA 1.877 54.938 53.050 0.019 0.000 0.852 14 N CB -0.647 37.862 38.487 0.036 0.000 0.998 14 N HN 0.481 nan 8.380 nan 0.000 0.424 15 R N 1.204 121.729 120.500 0.043 0.000 2.073 15 R HA 0.092 4.432 4.340 0.001 0.000 0.234 15 R C 2.161 178.514 176.300 0.089 0.000 1.134 15 R CA 0.988 57.126 56.100 0.063 0.000 0.952 15 R CB -0.808 29.523 30.300 0.051 0.000 0.850 15 R HN 0.212 nan 8.270 nan 0.000 0.433 16 L N 0.152 121.405 121.223 0.050 0.000 1.994 16 L HA -0.228 4.113 4.340 0.001 0.000 0.208 16 L C 2.554 179.483 176.870 0.098 0.000 1.071 16 L CA 1.375 56.235 54.840 0.033 0.000 0.745 16 L CB -0.624 41.343 42.059 -0.154 0.000 0.892 16 L HN 0.247 nan 8.230 nan 0.000 0.431 17 Q N 0.091 119.916 119.800 0.041 0.000 2.077 17 Q HA -0.247 4.094 4.340 0.001 0.000 0.206 17 Q C 1.910 177.989 176.000 0.132 0.000 0.989 17 Q CA 1.805 57.650 55.803 0.071 0.000 0.853 17 Q CB -0.573 28.183 28.738 0.029 0.000 0.907 17 Q HN 0.527 nan 8.270 nan 0.000 0.418 18 D N 0.231 120.701 120.400 0.117 0.000 2.104 18 D HA -0.125 4.516 4.640 0.001 0.000 0.194 18 D C 1.734 178.119 176.300 0.142 0.000 0.994 18 D CA 1.566 55.636 54.000 0.117 0.000 0.830 18 D CB -0.199 40.662 40.800 0.101 0.000 0.959 18 D HN 0.282 nan 8.370 nan 0.000 0.452 19 A N 0.296 123.234 122.820 0.196 0.000 1.969 19 A HA -0.093 4.227 4.320 0.001 0.000 0.218 19 A C 0.767 178.435 177.584 0.140 0.000 1.169 19 A CA 0.488 52.637 52.037 0.185 0.000 0.635 19 A CB -0.508 18.642 19.000 0.250 0.000 0.810 19 A HN 0.083 nan 8.150 nan 0.000 0.445 20 F N 1.101 121.066 119.950 0.025 0.000 2.567 20 F HA 0.539 5.066 4.527 0.001 0.000 0.352 20 F C 0.580 176.395 175.800 0.024 0.000 1.229 20 F CA 0.025 58.037 58.000 0.021 0.000 1.228 20 F CB -0.129 38.881 39.000 0.016 0.000 1.568 20 F HN -0.022 nan 8.300 nan 0.000 0.634 28 D N -0.216 120.199 120.400 0.026 0.000 2.454 28 D HA 0.238 4.878 4.640 0.001 0.000 0.219 28 D C 0.072 176.358 176.300 -0.024 0.000 1.081 28 D CA 0.219 54.235 54.000 0.026 0.000 0.867 28 D CB 0.244 41.104 40.800 0.100 0.000 1.054 28 D HN 0.398 nan 8.370 nan 0.000 0.500 29 L N 1.680 122.861 121.223 -0.070 0.000 2.315 29 L HA 0.211 4.552 4.340 0.001 0.000 0.283 29 L C 0.011 176.828 176.870 -0.090 0.000 1.089 29 L CA -0.144 54.605 54.840 -0.151 0.000 0.833 29 L CB 0.760 42.658 42.059 -0.267 0.000 1.170 29 L HN -0.078 nan 8.230 nan 0.000 0.442 30 D N 5.194 125.551 120.400 -0.072 0.000 2.781 30 D HA 0.274 4.915 4.640 0.001 0.000 0.254 30 D C -0.180 176.104 176.300 -0.027 0.000 1.213 30 D CA -0.196 53.782 54.000 -0.037 0.000 0.994 30 D CB 0.142 40.929 40.800 -0.021 0.000 1.019 30 D HN 0.300 nan 8.370 nan 0.000 0.514 31 L N 2.091 123.293 121.223 -0.035 0.000 2.399 31 L HA 0.385 4.726 4.340 0.001 0.000 0.266 31 L C -1.701 175.173 176.870 0.007 0.000 1.114 31 L CA -1.784 53.042 54.840 -0.023 0.000 0.804 31 L CB 0.913 42.945 42.059 -0.045 0.000 1.146 31 L HN 0.103 nan 8.230 nan 0.000 0.451 32 P HA 0.008 nan 4.420 nan 0.000 0.264 32 P C -1.465 175.834 177.300 -0.001 0.000 1.193 32 P CA 0.068 63.188 63.100 0.034 0.000 0.763 32 P CB 0.665 32.405 31.700 0.066 0.000 0.810 33 Q N 2.035 121.822 119.800 -0.021 0.000 2.575 33 Q HA 0.657 4.998 4.340 0.001 0.000 0.290 33 Q C -1.575 174.375 176.000 -0.083 0.000 0.963 33 Q CA -1.073 54.700 55.803 -0.049 0.000 0.783 33 Q CB 1.273 30.001 28.738 -0.017 0.000 1.467 33 Q HN 0.272 nan 8.270 nan 0.000 0.402 34 I N 1.158 121.652 120.570 -0.126 0.000 2.418 34 I HA 0.698 4.868 4.170 0.001 0.000 0.287 34 I C -0.812 175.207 176.117 -0.164 0.000 1.008 34 I CA -0.831 60.382 61.300 -0.146 0.000 1.104 34 I CB 1.930 39.820 38.000 -0.183 0.000 1.264 34 I HN 0.784 nan 8.210 nan 0.000 0.438 35 A N 6.279 129.019 122.820 -0.133 0.000 2.330 35 A HA 0.791 5.111 4.320 0.001 0.000 0.327 35 A C -0.435 177.072 177.584 -0.130 0.000 1.155 35 A CA -0.610 51.333 52.037 -0.156 0.000 0.803 35 A CB 1.416 20.346 19.000 -0.116 0.000 1.208 35 A HN 0.564 nan 8.150 nan 0.000 0.477 36 V N 1.160 120.988 119.914 -0.144 0.000 2.439 36 V HA 0.790 4.910 4.120 0.001 0.000 0.282 36 V C 0.048 176.092 176.094 -0.084 0.000 1.039 36 V CA -0.533 61.707 62.300 -0.101 0.000 0.913 36 V CB 0.537 32.302 31.823 -0.096 0.000 0.983 36 V HN 1.351 nan 8.190 nan 0.000 0.460 37 V N 1.403 121.284 119.914 -0.055 0.000 2.789 37 V HA 1.133 5.253 4.120 0.001 0.000 0.311 37 V C 0.131 176.209 176.094 -0.027 0.000 1.073 37 V CA 0.298 62.574 62.300 -0.039 0.000 0.921 37 V CB 1.041 32.849 31.823 -0.024 0.000 1.009 37 V HN 1.874 nan 8.190 nan 0.000 0.426 38 G N 1.439 110.224 108.800 -0.025 0.000 2.316 38 G HA2 0.609 4.569 3.960 0.001 0.000 0.296 38 G HA3 0.609 4.569 3.960 0.001 0.000 0.296 38 G C -0.219 174.668 174.900 -0.022 0.000 1.399 38 G CA -0.169 44.921 45.100 -0.017 0.000 0.833 38 G HN 1.450 nan 8.290 nan 0.000 0.565 39 G N -1.128 107.661 108.800 -0.017 0.000 2.636 39 G HA2 0.465 4.425 3.960 0.001 0.000 0.246 39 G HA3 0.465 4.425 3.960 0.001 0.000 0.246 39 G C 0.389 175.272 174.900 -0.028 0.000 1.216 39 G CA 0.244 45.330 45.100 -0.023 0.000 0.854 39 G HN 0.815 nan 8.290 nan 0.000 0.572 40 Q N -0.429 119.351 119.800 -0.032 0.000 2.286 40 Q HA 0.195 4.535 4.340 0.001 0.000 0.290 40 Q C 0.648 176.631 176.000 -0.028 0.000 1.049 40 Q CA 0.849 56.632 55.803 -0.033 0.000 0.923 40 Q CB 0.070 28.787 28.738 -0.035 0.000 1.183 40 Q HN 0.597 nan 8.270 nan 0.000 0.383 41 S N 1.608 117.290 115.700 -0.030 0.000 3.561 41 S HA -0.290 4.180 4.470 0.001 0.000 0.318 41 S C 0.672 175.258 174.600 -0.022 0.000 1.181 41 S CA 0.543 58.727 58.200 -0.027 0.000 0.916 41 S CB -1.560 61.626 63.200 -0.024 0.000 0.966 41 S HN 0.849 nan 8.310 nan 0.000 0.550 42 A N 0.410 123.217 122.820 -0.021 0.000 2.067 42 A HA 0.437 4.758 4.320 0.001 0.000 0.219 42 A C 1.964 179.539 177.584 -0.015 0.000 1.158 42 A CA 1.376 53.404 52.037 -0.014 0.000 0.661 42 A CB -0.545 18.449 19.000 -0.011 0.000 0.801 42 A HN 2.116 nan 8.150 nan 0.000 0.452 43 G N -1.326 107.461 108.800 -0.021 0.000 2.148 43 G HA2 -0.171 3.790 3.960 0.001 0.000 0.157 43 G HA3 -0.171 3.790 3.960 0.001 0.000 0.157 43 G C 0.720 175.609 174.900 -0.017 0.000 1.012 43 G CA 0.468 45.556 45.100 -0.019 0.000 0.677 43 G HN 0.443 nan 8.290 nan 0.000 0.506 44 K N 0.608 120.992 120.400 -0.026 0.000 1.991 44 K HA -0.048 4.272 4.320 0.001 0.000 0.212 44 K C 2.601 179.176 176.600 -0.041 0.000 1.049 44 K CA 1.798 58.065 56.287 -0.033 0.000 0.932 44 K CB -0.296 32.174 32.500 -0.051 0.000 0.717 44 K HN 0.267 nan 8.250 nan 0.000 0.441 45 S N 0.899 116.563 115.700 -0.059 0.000 2.382 45 S HA -0.110 4.360 4.470 0.001 0.000 0.228 45 S C 2.114 176.682 174.600 -0.053 0.000 1.027 45 S CA 1.333 59.484 58.200 -0.081 0.000 0.991 45 S CB -0.178 62.961 63.200 -0.102 0.000 0.823 45 S HN 0.223 nan 8.310 nan 0.000 0.469 46 S N 1.101 116.782 115.700 -0.031 0.000 2.368 46 S HA -0.071 4.399 4.470 0.001 0.000 0.225 46 S C 2.003 176.620 174.600 0.027 0.000 1.030 46 S CA 1.006 59.202 58.200 -0.008 0.000 0.999 46 S CB -0.395 62.799 63.200 -0.011 0.000 0.844 46 S HN 0.324 nan 8.310 nan 0.000 0.459 47 V N 2.148 122.084 119.914 0.037 0.000 2.295 47 V HA -0.138 3.982 4.120 0.001 0.000 0.246 47 V C 2.168 178.377 176.094 0.191 0.000 1.049 47 V CA 1.497 63.852 62.300 0.091 0.000 1.024 47 V CB -0.645 31.227 31.823 0.082 0.000 0.648 47 V HN 0.441 nan 8.190 nan 0.000 0.447 48 L N -0.279 121.021 121.223 0.128 0.000 2.131 48 L HA -0.191 4.149 4.340 0.001 0.000 0.210 48 L C 2.549 179.565 176.870 0.243 0.000 1.092 48 L CA 1.750 56.678 54.840 0.147 0.000 0.759 48 L CB -0.589 41.438 42.059 -0.053 0.000 0.903 48 L HN 0.455 nan 8.230 nan 0.000 0.435 49 E N 0.446 120.726 120.200 0.133 0.000 2.153 49 E HA -0.215 4.135 4.350 0.001 0.000 0.194 49 E C 1.708 178.464 176.600 0.261 0.000 0.988 49 E CA 0.830 57.336 56.400 0.176 0.000 0.811 49 E CB 0.160 29.892 29.700 0.054 0.000 0.746 49 E HN 0.461 nan 8.360 nan 0.000 0.466 50 N N -0.075 118.741 118.700 0.194 0.000 2.453 50 N HA -0.128 4.612 4.740 0.001 0.000 0.183 50 N C 1.197 176.751 175.510 0.073 0.000 1.041 50 N CA 0.724 53.829 53.050 0.093 0.000 0.900 50 N CB -0.239 38.248 38.487 0.000 0.000 0.961 50 N HN 0.236 nan 8.380 nan 0.000 0.443 51 F N 0.009 120.000 119.950 0.068 0.000 2.365 51 F HA -0.076 4.451 4.527 0.001 0.000 0.300 51 F C 2.048 177.883 175.800 0.059 0.000 1.090 51 F CA 0.451 58.482 58.000 0.052 0.000 1.408 51 F CB 0.295 39.321 39.000 0.045 0.000 1.060 51 F HN -0.140 nan 8.300 nan 0.000 0.534 52 V N -1.737 118.340 119.914 0.272 0.000 2.870 52 V HA 0.379 4.499 4.120 0.001 0.000 0.232 52 V C 1.509 177.640 176.094 0.062 0.000 1.161 52 V CA 0.727 63.103 62.300 0.127 0.000 1.204 52 V CB -0.306 31.525 31.823 0.013 0.000 1.003 52 V HN 0.230 nan 8.190 nan 0.000 0.499 53 G N 1.435 110.315 108.800 0.134 0.000 2.203 53 G HA2 -0.181 3.780 3.960 0.001 0.000 0.231 53 G HA3 -0.181 3.780 3.960 0.001 0.000 0.231 53 G C 0.296 175.202 174.900 0.009 0.000 1.058 53 G CA 0.121 45.257 45.100 0.060 0.000 0.781 53 G HN 0.248 nan 8.290 nan 0.000 0.496 54 R N 0.318 120.873 120.500 0.092 0.000 2.642 54 R HA 0.196 4.536 4.340 0.001 0.000 0.435 54 R C 0.493 176.970 176.300 0.294 0.000 1.046 54 R CA 0.060 56.173 56.100 0.022 0.000 1.103 54 R CB 0.103 30.153 30.300 -0.416 0.000 1.425 54 R HN 0.347 nan 8.270 nan 0.000 0.586 55 D N 1.013 121.596 120.400 0.305 0.000 2.782 55 D HA -0.232 4.409 4.640 0.001 0.000 0.231 55 D C 0.752 177.250 176.300 0.330 0.000 1.163 55 D CA 1.099 55.251 54.000 0.253 0.000 0.680 55 D CB -1.499 39.392 40.800 0.152 0.000 1.062 55 D HN 0.522 nan 8.370 nan 0.000 0.425 56 F N -1.806 118.242 119.950 0.162 0.000 2.569 56 F HA 0.178 4.705 4.527 0.001 0.000 0.295 56 F C 0.886 176.732 175.800 0.076 0.000 1.115 56 F CA -0.556 57.532 58.000 0.148 0.000 1.450 56 F CB 0.086 39.201 39.000 0.191 0.000 1.107 56 F HN -0.113 nan 8.300 nan 0.000 0.563 57 L N 2.956 123.807 121.223 -0.619 0.000 2.290 57 L HA 0.388 4.728 4.340 0.001 0.000 0.284 57 L C -2.380 174.366 176.870 -0.207 0.000 1.078 57 L CA -2.045 52.488 54.840 -0.512 0.000 0.815 57 L CB 0.744 42.446 42.059 -0.595 0.000 1.162 57 L HN -0.212 nan 8.230 nan 0.000 0.435 58 P HA 0.234 nan 4.420 nan 0.000 0.271 58 P C -0.991 176.262 177.300 -0.078 0.000 1.226 58 P CA 0.017 63.072 63.100 -0.075 0.000 0.765 58 P CB 0.643 32.307 31.700 -0.058 0.000 0.835 59 R N 1.998 122.465 120.500 -0.054 0.000 2.837 59 R HA 0.891 5.231 4.340 0.001 0.000 0.271 59 R C -0.309 175.972 176.300 -0.032 0.000 0.993 59 R CA -0.762 55.309 56.100 -0.048 0.000 0.931 59 R CB 2.518 32.792 30.300 -0.043 0.000 1.206 59 R HN 0.668 nan 8.270 nan 0.000 0.474 60 G N -0.012 108.770 108.800 -0.030 0.000 2.339 60 G HA2 0.156 4.116 3.960 0.001 0.000 0.302 60 G HA3 0.156 4.116 3.960 0.001 0.000 0.302 60 G C -1.148 173.738 174.900 -0.024 0.000 1.425 60 G CA -0.780 44.306 45.100 -0.023 0.000 0.899 60 G HN 0.601 nan 8.290 nan 0.000 0.619 61 S N -0.505 115.183 115.700 -0.020 0.000 2.614 61 S HA 0.809 5.279 4.470 0.001 0.000 0.265 61 S C 1.063 175.651 174.600 -0.019 0.000 1.303 61 S CA 0.930 59.119 58.200 -0.019 0.000 1.000 61 S CB 1.200 64.391 63.200 -0.016 0.000 0.935 61 S HN 2.793 nan 8.310 nan 0.000 0.551 62 G N 0.052 108.840 108.800 -0.020 0.000 2.829 62 G HA2 -0.175 3.785 3.960 0.001 0.000 0.628 62 G HA3 -0.175 3.785 3.960 0.001 0.000 0.628 62 G C -0.520 174.365 174.900 -0.024 0.000 1.412 62 G CA -0.341 44.747 45.100 -0.020 0.000 0.864 62 G HN 1.369 nan 8.290 nan 0.000 0.544 63 I N 0.733 121.287 120.570 -0.025 0.000 2.452 63 I HA 0.435 4.605 4.170 0.001 0.000 0.287 63 I C 1.088 177.187 176.117 -0.030 0.000 1.079 63 I CA -0.353 60.930 61.300 -0.029 0.000 1.387 63 I CB 0.757 38.739 38.000 -0.030 0.000 1.404 63 I HN 0.443 nan 8.210 nan 0.000 0.522 64 V N 4.831 124.724 119.914 -0.035 0.000 3.001 64 V HA 0.067 4.188 4.120 0.001 0.000 0.228 64 V C 0.774 176.842 176.094 -0.044 0.000 1.204 64 V CA 0.354 62.632 62.300 -0.037 0.000 1.247 64 V CB 0.206 32.006 31.823 -0.039 0.000 1.093 64 V HN 0.723 nan 8.190 nan 0.000 0.504 65 T N 2.177 116.700 114.554 -0.052 0.000 2.853 65 T HA 0.234 4.584 4.350 0.001 0.000 0.298 65 T C 0.808 175.479 174.700 -0.049 0.000 0.978 65 T CA 0.384 62.448 62.100 -0.059 0.000 1.152 65 T CB 0.540 69.364 68.868 -0.073 0.000 0.914 65 T HN 0.288 nan 8.240 nan 0.000 0.539 66 R N 1.680 122.154 120.500 -0.044 0.000 2.531 66 R HA 0.231 4.571 4.340 0.001 0.000 0.316 66 R C 0.437 176.721 176.300 -0.027 0.000 0.955 66 R CA -0.174 55.905 56.100 -0.034 0.000 1.120 66 R CB 0.932 31.214 30.300 -0.030 0.000 1.361 66 R HN 0.409 nan 8.270 nan 0.000 0.534 67 R N 0.656 121.137 120.500 -0.031 0.000 2.771 67 R HA 0.383 4.724 4.340 0.001 0.000 0.274 67 R C -2.884 173.397 176.300 -0.032 0.000 0.987 67 R CA -2.036 54.053 56.100 -0.017 0.000 0.908 67 R CB 2.204 32.494 30.300 -0.017 0.000 1.213 67 R HN -0.180 nan 8.270 nan 0.000 0.468 68 P HA 0.077 nan 4.420 nan 0.000 0.271 68 P C -1.248 176.006 177.300 -0.077 0.000 1.218 68 P CA -0.358 62.685 63.100 -0.095 0.000 0.780 68 P CB 0.581 32.261 31.700 -0.035 0.000 0.901 69 L N 4.071 125.212 121.223 -0.136 0.000 2.342 69 L HA 0.351 4.691 4.340 0.001 0.000 0.276 69 L C -1.126 175.674 176.870 -0.115 0.000 0.997 69 L CA -0.536 54.256 54.840 -0.080 0.000 0.838 69 L CB 1.366 43.379 42.059 -0.078 0.000 1.224 69 L HN 0.004 nan 8.230 nan 0.000 0.416 70 V N 6.268 126.151 119.914 -0.052 0.000 2.353 70 V HA 0.266 4.386 4.120 0.001 0.000 0.264 70 V C -0.141 175.921 176.094 -0.055 0.000 1.049 70 V CA -0.343 61.926 62.300 -0.051 0.000 0.896 70 V CB 0.988 32.836 31.823 0.041 0.000 1.025 70 V HN 0.587 nan 8.190 nan 0.000 0.475 71 L N 6.285 127.455 121.223 -0.087 0.000 2.277 71 L HA 0.476 4.816 4.340 0.001 0.000 0.284 71 L C 0.042 176.844 176.870 -0.114 0.000 1.028 71 L CA 0.194 54.982 54.840 -0.086 0.000 0.835 71 L CB 1.297 43.328 42.059 -0.046 0.000 1.215 71 L HN 0.646 nan 8.230 nan 0.000 0.425 72 Q N 5.710 125.425 119.800 -0.142 0.000 2.322 72 Q HA 0.489 4.829 4.340 0.001 0.000 0.256 72 Q C -1.151 174.717 176.000 -0.219 0.000 0.960 72 Q CA -0.231 55.473 55.803 -0.165 0.000 0.934 72 Q CB 1.604 30.241 28.738 -0.168 0.000 1.200 72 Q HN 0.616 nan 8.270 nan 0.000 0.435 73 L N 3.135 124.252 121.223 -0.177 0.000 2.282 73 L HA 0.564 4.905 4.340 0.001 0.000 0.288 73 L C -0.625 176.135 176.870 -0.184 0.000 1.033 73 L CA -0.961 53.774 54.840 -0.175 0.000 0.807 73 L CB 1.239 43.249 42.059 -0.081 0.000 1.209 73 L HN 0.310 nan 8.230 nan 0.000 0.423 74 V N 2.352 122.118 119.914 -0.246 0.000 2.483 74 V HA 0.221 4.341 4.120 0.001 0.000 0.297 74 V C -0.104 175.956 176.094 -0.057 0.000 1.027 74 V CA -0.836 61.365 62.300 -0.165 0.000 0.855 74 V CB 1.828 33.509 31.823 -0.237 0.000 0.995 74 V HN 0.715 nan 8.190 nan 0.000 0.424 75 N N 2.927 121.614 118.700 -0.023 0.000 2.483 75 N HA 0.552 5.292 4.740 0.001 0.000 0.264 75 N C -0.267 175.262 175.510 0.031 0.000 1.197 75 N CA 0.647 53.690 53.050 -0.012 0.000 0.927 75 N CB 0.795 39.268 38.487 -0.023 0.000 1.065 75 N HN 1.064 nan 8.380 nan 0.000 0.461 76 A N 1.981 124.815 122.820 0.024 0.000 2.599 76 A HA 0.411 4.731 4.320 0.001 0.000 0.290 76 A C 0.743 178.326 177.584 -0.001 0.000 1.101 76 A CA -0.647 51.418 52.037 0.046 0.000 0.674 76 A CB 0.628 19.705 19.000 0.128 0.000 1.277 76 A HN 0.577 nan 8.150 nan 0.000 0.419 77 T N 1.015 115.572 114.554 0.005 0.000 2.737 77 T HA 0.037 4.388 4.350 0.001 0.000 0.265 77 T C 1.122 175.828 174.700 0.011 0.000 1.038 77 T CA 2.079 64.172 62.100 -0.012 0.000 1.144 77 T CB -0.460 68.404 68.868 -0.007 0.000 0.866 77 T HN 1.086 nan 8.240 nan 0.000 0.434 78 T N 0.626 115.223 114.554 0.071 0.000 2.922 78 T HA 0.518 4.869 4.350 0.001 0.000 0.285 78 T C -0.575 174.258 174.700 0.222 0.000 1.005 78 T CA -0.884 61.299 62.100 0.137 0.000 1.061 78 T CB 2.077 71.040 68.868 0.158 0.000 1.007 78 T HN 0.160 nan 8.240 nan 0.000 0.502 79 E N 1.601 121.944 120.200 0.240 0.000 2.113 79 E HA 0.512 4.862 4.350 0.001 0.000 0.273 79 E C -1.427 175.453 176.600 0.467 0.000 0.924 79 E CA -0.848 55.708 56.400 0.260 0.000 0.764 79 E CB 0.668 30.448 29.700 0.135 0.000 1.104 79 E HN 0.778 nan 8.360 nan 0.000 0.406 80 Y N 1.172 121.643 120.300 0.286 0.000 2.750 80 Y HA 0.757 5.307 4.550 0.001 0.000 0.335 80 Y C -1.782 174.211 175.900 0.155 0.000 1.252 80 Y CA -1.203 57.037 58.100 0.233 0.000 1.064 80 Y CB 0.683 39.235 38.460 0.154 0.000 1.321 80 Y HN 0.382 nan 8.280 nan 0.000 0.451 81 A N 0.766 123.624 122.820 0.064 0.000 2.515 81 A HA 0.838 5.159 4.320 0.001 0.000 0.296 81 A C -1.636 175.982 177.584 0.057 0.000 1.094 81 A CA -0.908 51.026 52.037 -0.172 0.000 0.718 81 A CB 2.111 20.795 19.000 -0.527 0.000 1.307 81 A HN 0.762 nan 8.150 nan 0.000 0.408 82 E N -0.019 120.120 120.200 -0.101 0.000 2.314 82 E HA 0.547 4.897 4.350 0.001 0.000 0.272 82 E C -1.894 174.590 176.600 -0.194 0.000 0.884 82 E CA -0.322 56.112 56.400 0.056 0.000 0.753 82 E CB 2.345 32.149 29.700 0.174 0.000 1.213 82 E HN 0.464 nan 8.360 nan 0.000 0.432 83 F N 1.782 121.719 119.950 -0.022 0.000 2.458 83 F HA 0.207 4.734 4.527 0.001 0.000 0.336 83 F C 1.056 176.805 175.800 -0.085 0.000 1.114 83 F CA -0.718 57.205 58.000 -0.128 0.000 0.987 83 F CB 1.223 39.973 39.000 -0.416 0.000 1.130 83 F HN 0.434 nan 8.300 nan 0.000 0.458 84 L N 3.554 124.885 121.223 0.180 0.000 2.127 84 L HA -0.233 4.107 4.340 0.001 0.000 0.211 84 L C 2.676 179.643 176.870 0.161 0.000 1.089 84 L CA 1.887 56.819 54.840 0.153 0.000 0.757 84 L CB -0.825 41.327 42.059 0.155 0.000 0.899 84 L HN 0.715 nan 8.230 nan 0.000 0.434 85 H N -3.516 115.659 119.070 0.175 0.000 2.551 85 H HA 0.093 4.649 4.556 0.001 0.000 0.266 85 H C 0.294 175.694 175.328 0.121 0.000 0.977 85 H CA 0.511 56.628 56.048 0.115 0.000 1.163 85 H CB -0.618 29.183 29.762 0.066 0.000 1.381 85 H HN 0.340 nan 8.280 nan 0.000 0.581 86 C N 2.982 122.161 119.300 -0.201 0.000 2.792 86 C HA 0.299 4.759 4.460 0.001 0.000 0.306 86 C C 0.339 175.370 174.990 0.067 0.000 1.462 86 C CA -0.964 58.027 59.018 -0.046 0.000 1.640 86 C CB -1.294 26.470 27.740 0.040 0.000 2.434 86 C HN 0.325 nan 8.230 nan 0.000 0.538 87 K N 0.912 121.352 120.400 0.066 0.000 2.491 87 K HA 0.318 4.638 4.320 0.001 0.000 0.279 87 K C 1.354 177.989 176.600 0.059 0.000 1.026 87 K CA 1.608 57.939 56.287 0.073 0.000 1.070 87 K CB 0.114 32.654 32.500 0.067 0.000 0.887 87 K HN 0.828 nan 8.250 nan 0.000 0.481 88 G N 2.600 111.438 108.800 0.064 0.000 2.195 88 G HA2 -0.310 3.650 3.960 0.001 0.000 0.246 88 G HA3 -0.310 3.650 3.960 0.001 0.000 0.246 88 G C -0.033 174.879 174.900 0.020 0.000 0.984 88 G CA 0.142 45.264 45.100 0.038 0.000 0.633 88 G HN 0.532 nan 8.290 nan 0.000 0.525 89 K N 1.104 121.526 120.400 0.036 0.000 2.240 89 K HA 0.537 4.858 4.320 0.001 0.000 0.271 89 K C -0.223 176.403 176.600 0.044 0.000 1.018 89 K CA -0.650 55.615 56.287 -0.036 0.000 0.874 89 K CB 0.440 32.863 32.500 -0.128 0.000 1.098 89 K HN 0.142 nan 8.250 nan 0.000 0.458 90 K N 4.048 124.442 120.400 -0.010 0.000 2.240 90 K HA 0.258 4.578 4.320 0.001 0.000 0.271 90 K C -0.971 175.664 176.600 0.057 0.000 1.018 90 K CA -0.616 55.757 56.287 0.144 0.000 0.874 90 K CB 0.914 33.428 32.500 0.024 0.000 1.098 90 K HN 0.329 nan 8.250 nan 0.000 0.458 91 F N 1.448 121.472 119.950 0.123 0.000 2.411 91 F HA 0.087 4.614 4.527 0.001 0.000 0.350 91 F C 1.691 177.542 175.800 0.085 0.000 1.114 91 F CA -0.190 57.849 58.000 0.064 0.000 1.135 91 F CB 1.357 40.353 39.000 -0.006 0.000 1.120 91 F HN 0.601 nan 8.300 nan 0.000 0.495 92 T N -2.418 112.280 114.554 0.241 0.000 2.990 92 T HA 0.076 4.427 4.350 0.001 0.000 0.249 92 T C 0.190 175.106 174.700 0.359 0.000 1.039 92 T CA -0.096 62.175 62.100 0.285 0.000 1.036 92 T CB -0.192 68.783 68.868 0.177 0.000 0.994 92 T HN 0.400 nan 8.240 nan 0.000 0.489 93 D N 0.308 120.886 120.400 0.297 0.000 2.347 93 D HA 0.369 5.010 4.640 0.001 0.000 0.235 93 D C 0.149 176.660 176.300 0.351 0.000 1.149 93 D CA -0.733 53.457 54.000 0.317 0.000 0.850 93 D CB 0.285 41.217 40.800 0.220 0.000 1.061 93 D HN 0.173 nan 8.370 nan 0.000 0.487 94 F N 1.842 121.881 119.950 0.150 0.000 2.451 94 F HA -0.030 4.497 4.527 0.001 0.000 0.299 94 F C 2.186 178.090 175.800 0.173 0.000 1.101 94 F CA 0.220 58.308 58.000 0.147 0.000 1.436 94 F CB 0.205 39.261 39.000 0.093 0.000 1.074 94 F HN 0.433 nan 8.300 nan 0.000 0.553 95 E N 0.682 121.058 120.200 0.293 0.000 2.158 95 E HA -0.143 4.207 4.350 0.001 0.000 0.191 95 E C 1.898 178.609 176.600 0.185 0.000 0.982 95 E CA 1.073 57.599 56.400 0.210 0.000 0.823 95 E CB -0.157 29.642 29.700 0.165 0.000 0.766 95 E HN 0.281 nan 8.360 nan 0.000 0.468 96 E N -0.204 120.128 120.200 0.220 0.000 2.150 96 E HA -0.100 4.251 4.350 0.001 0.000 0.193 96 E C 2.093 178.820 176.600 0.212 0.000 0.985 96 E CA 0.976 57.530 56.400 0.257 0.000 0.814 96 E CB 0.071 29.997 29.700 0.378 0.000 0.752 96 E HN 0.190 nan 8.360 nan 0.000 0.466 97 V N 1.425 121.413 119.914 0.123 0.000 2.295 97 V HA -0.257 3.863 4.120 0.001 0.000 0.246 97 V C 2.589 178.755 176.094 0.119 0.000 1.049 97 V CA 1.885 64.169 62.300 -0.026 0.000 1.024 97 V CB -0.510 31.192 31.823 -0.202 0.000 0.648 97 V HN 0.199 nan 8.190 nan 0.000 0.447 98 R N -0.510 120.080 120.500 0.149 0.000 2.091 98 R HA -0.175 4.165 4.340 0.001 0.000 0.238 98 R C 2.189 178.530 176.300 0.068 0.000 1.136 98 R CA 1.598 57.769 56.100 0.118 0.000 0.959 98 R CB -0.255 30.121 30.300 0.126 0.000 0.856 98 R HN 0.328 nan 8.270 nan 0.000 0.437 99 L N 1.023 122.289 121.223 0.073 0.000 2.141 99 L HA -0.114 4.226 4.340 0.001 0.000 0.209 99 L C 2.285 179.158 176.870 0.004 0.000 1.094 99 L CA 1.661 56.529 54.840 0.046 0.000 0.763 99 L CB -0.865 41.236 42.059 0.070 0.000 0.908 99 L HN 0.212 nan 8.230 nan 0.000 0.437 100 E N 0.094 120.277 120.200 -0.030 0.000 2.072 100 E HA -0.155 4.195 4.350 0.001 0.000 0.191 100 E C 2.252 178.726 176.600 -0.210 0.000 0.985 100 E CA 1.177 57.469 56.400 -0.181 0.000 0.801 100 E CB -0.223 29.190 29.700 -0.477 0.000 0.750 100 E HN 0.444 nan 8.360 nan 0.000 0.452 101 I N 1.058 121.577 120.570 -0.085 0.000 2.163 101 I HA -0.282 3.889 4.170 0.001 0.000 0.243 101 I C 2.237 178.323 176.117 -0.050 0.000 1.085 101 I CA 1.447 62.736 61.300 -0.017 0.000 1.347 101 I CB -0.343 37.693 38.000 0.061 0.000 1.044 101 I HN 0.171 nan 8.210 nan 0.000 0.408 102 E N 0.994 121.172 120.200 -0.037 0.000 2.031 102 E HA -0.236 4.115 4.350 0.001 0.000 0.193 102 E C 2.355 178.926 176.600 -0.047 0.000 0.994 102 E CA 1.606 57.985 56.400 -0.035 0.000 0.800 102 E CB -0.390 29.300 29.700 -0.017 0.000 0.752 102 E HN 0.537 nan 8.360 nan 0.000 0.447 103 A N 1.531 124.319 122.820 -0.053 0.000 1.877 103 A HA -0.224 4.097 4.320 0.001 0.000 0.216 103 A C 2.147 179.678 177.584 -0.088 0.000 1.186 103 A CA 1.890 53.894 52.037 -0.056 0.000 0.620 103 A CB -0.452 18.523 19.000 -0.043 0.000 0.822 103 A HN 0.184 nan 8.150 nan 0.000 0.443 104 E N -0.254 119.864 120.200 -0.138 0.000 2.110 104 E HA -0.108 4.243 4.350 0.001 0.000 0.193 104 E C 1.966 178.480 176.600 -0.143 0.000 0.988 104 E CA 1.924 58.200 56.400 -0.207 0.000 0.804 104 E CB -0.602 28.891 29.700 -0.344 0.000 0.745 104 E HN 0.509 nan 8.360 nan 0.000 0.458 105 T N 0.169 114.664 114.554 -0.098 0.000 2.708 105 T HA -0.172 4.179 4.350 0.001 0.000 0.266 105 T C 1.461 176.126 174.700 -0.057 0.000 1.037 105 T CA 1.561 63.621 62.100 -0.068 0.000 1.146 105 T CB -0.555 68.283 68.868 -0.051 0.000 0.865 105 T HN 0.399 nan 8.240 nan 0.000 0.435 106 D N 0.612 120.981 120.400 -0.052 0.000 2.144 106 D HA -0.115 4.525 4.640 0.001 0.000 0.199 106 D C 2.287 178.561 176.300 -0.044 0.000 0.984 106 D CA 0.975 54.951 54.000 -0.040 0.000 0.834 106 D CB -0.065 40.716 40.800 -0.033 0.000 0.955 106 D HN 0.184 nan 8.370 nan 0.000 0.465 107 R N -0.211 120.254 120.500 -0.059 0.000 2.097 107 R HA -0.141 4.199 4.340 0.001 0.000 0.236 107 R C 2.136 178.404 176.300 -0.053 0.000 1.135 107 R CA 1.911 57.975 56.100 -0.060 0.000 0.934 107 R CB -0.428 29.819 30.300 -0.088 0.000 0.846 107 R HN 0.184 nan 8.270 nan 0.000 0.431 108 V N 0.396 120.272 119.914 -0.064 0.000 2.591 108 V HA -0.160 3.960 4.120 0.001 0.000 0.249 108 V C 2.449 178.525 176.094 -0.031 0.000 1.053 108 V CA 1.947 64.218 62.300 -0.048 0.000 1.068 108 V CB -0.408 31.381 31.823 -0.057 0.000 0.689 108 V HN 0.649 nan 8.190 nan 0.000 0.462 109 T N -1.575 112.961 114.554 -0.031 0.000 2.821 109 T HA 0.005 4.356 4.350 0.001 0.000 0.267 109 T C 1.771 176.461 174.700 -0.017 0.000 1.046 109 T CA 1.175 63.262 62.100 -0.021 0.000 1.139 109 T CB -0.539 68.316 68.868 -0.022 0.000 0.871 109 T HN 1.029 nan 8.240 nan 0.000 0.454 110 G N 1.718 110.506 108.800 -0.021 0.000 2.179 110 G HA2 -0.201 3.759 3.960 0.001 0.000 0.257 110 G HA3 -0.201 3.759 3.960 0.001 0.000 0.257 110 G C 0.280 175.173 174.900 -0.013 0.000 1.010 110 G CA 1.030 46.120 45.100 -0.016 0.000 0.736 110 G HN 1.371 nan 8.290 nan 0.000 0.513 111 T N -4.544 110.002 114.554 -0.014 0.000 2.787 111 T HA 0.557 4.907 4.350 0.001 0.000 0.297 111 T C 0.702 175.395 174.700 -0.013 0.000 1.221 111 T CA 0.181 62.274 62.100 -0.011 0.000 1.006 111 T CB 1.585 70.448 68.868 -0.009 0.000 1.328 111 T HN 0.061 nan 8.240 nan 0.000 0.509 112 N N -0.321 118.373 118.700 -0.011 0.000 2.207 112 N HA 0.032 4.772 4.740 0.001 0.000 0.182 112 N C 1.083 176.584 175.510 -0.014 0.000 1.020 112 N CA 0.618 53.660 53.050 -0.012 0.000 0.858 112 N CB 0.078 38.559 38.487 -0.009 0.000 0.991 112 N HN 0.543 nan 8.380 nan 0.000 0.427 113 K N -0.477 119.915 120.400 -0.014 0.000 2.517 113 K HA 0.194 4.515 4.320 0.001 0.000 0.210 113 K C 0.441 177.031 176.600 -0.017 0.000 1.166 113 K CA -0.352 55.926 56.287 -0.016 0.000 1.030 113 K CB 1.584 34.075 32.500 -0.015 0.000 0.974 113 K HN 0.029 nan 8.250 nan 0.000 0.585 114 G N 1.518 110.310 108.800 -0.014 0.000 2.621 114 G HA2 0.424 4.384 3.960 0.001 0.000 0.271 114 G HA3 0.424 4.384 3.960 0.001 0.000 0.271 114 G C 0.015 174.907 174.900 -0.014 0.000 1.236 114 G CA -0.418 44.675 45.100 -0.012 0.000 0.958 114 G HN 0.131 nan 8.290 nan 0.000 0.512 115 I N -3.033 117.531 120.570 -0.010 0.000 3.237 115 I HA 0.850 5.020 4.170 0.001 0.000 0.308 115 I C -0.109 176.006 176.117 -0.002 0.000 1.093 115 I CA -1.384 59.910 61.300 -0.009 0.000 1.001 115 I CB 2.166 40.161 38.000 -0.008 0.000 1.245 115 I HN 0.499 nan 8.210 nan 0.000 0.485 116 S N 0.708 116.410 115.700 0.002 0.000 2.566 116 S HA 0.609 5.080 4.470 0.001 0.000 0.273 116 S C -2.447 172.168 174.600 0.026 0.000 1.157 116 S CA -0.952 57.254 58.200 0.009 0.000 0.938 116 S CB 1.894 65.094 63.200 -0.001 0.000 1.087 116 S HN 0.669 nan 8.310 nan 0.000 0.474 117 P HA 0.115 nan 4.420 nan 0.000 0.245 117 P C 0.038 177.385 177.300 0.078 0.000 1.212 117 P CA 0.119 63.260 63.100 0.069 0.000 0.774 117 P CB -0.053 31.681 31.700 0.057 0.000 0.999 118 V N 4.808 124.752 119.914 0.049 0.000 2.446 118 V HA 0.110 4.231 4.120 0.001 0.000 0.276 118 V C -1.652 174.482 176.094 0.067 0.000 1.030 118 V CA -1.292 61.037 62.300 0.048 0.000 1.033 118 V CB 0.193 32.028 31.823 0.019 0.000 0.993 118 V HN 0.150 nan 8.190 nan 0.000 0.477 119 P HA 0.314 nan 4.420 nan 0.000 0.277 119 P C -0.571 176.782 177.300 0.089 0.000 1.240 119 P CA -0.312 62.860 63.100 0.120 0.000 0.798 119 P CB 1.287 33.114 31.700 0.211 0.000 0.979 120 I N 2.642 123.260 120.570 0.081 0.000 2.331 120 I HA 0.219 4.390 4.170 0.001 0.000 0.292 120 I C 0.651 176.862 176.117 0.156 0.000 0.998 120 I CA -0.434 60.941 61.300 0.125 0.000 1.267 120 I CB 0.504 38.578 38.000 0.125 0.000 1.386 120 I HN 0.171 nan 8.210 nan 0.000 0.476 121 N N 7.046 125.871 118.700 0.208 0.000 2.425 121 N HA 0.485 5.226 4.740 0.001 0.000 0.268 121 N C -1.188 174.387 175.510 0.109 0.000 0.991 121 N CA -0.471 52.660 53.050 0.135 0.000 0.931 121 N CB 2.508 41.070 38.487 0.125 0.000 1.130 121 N HN 0.300 nan 8.380 nan 0.000 0.493 122 L N 2.003 123.193 121.223 -0.055 0.000 2.408 122 L HA 0.521 4.861 4.340 0.001 0.000 0.268 122 L C -0.735 175.967 176.870 -0.279 0.000 0.986 122 L CA -0.633 54.020 54.840 -0.311 0.000 0.820 122 L CB 1.852 43.656 42.059 -0.426 0.000 1.303 122 L HN 0.467 nan 8.230 nan 0.000 0.411 123 R N 3.774 124.060 120.500 -0.356 0.000 2.534 123 R HA 0.821 5.161 4.340 0.001 0.000 0.301 123 R C -1.978 174.024 176.300 -0.498 0.000 0.961 123 R CA -0.609 55.257 56.100 -0.389 0.000 0.871 123 R CB 1.861 31.935 30.300 -0.375 0.000 1.170 123 R HN 0.554 nan 8.270 nan 0.000 0.446 124 V N 5.324 124.935 119.914 -0.505 0.000 2.444 124 V HA 0.389 4.509 4.120 0.001 0.000 0.294 124 V C -1.138 174.657 176.094 -0.497 0.000 1.022 124 V CA -0.743 61.290 62.300 -0.445 0.000 0.850 124 V CB 1.400 33.025 31.823 -0.329 0.000 0.992 124 V HN 0.658 nan 8.190 nan 0.000 0.426 125 Y N 2.687 122.760 120.300 -0.379 0.000 2.330 125 Y HA 0.695 5.245 4.550 0.001 0.000 0.336 125 Y C 0.580 176.373 175.900 -0.177 0.000 1.036 125 Y CA -0.057 57.840 58.100 -0.339 0.000 1.125 125 Y CB 2.000 40.090 38.460 -0.617 0.000 1.194 125 Y HN 0.646 nan 8.280 nan 0.000 0.469 126 S N 3.614 119.323 115.700 0.015 0.000 2.543 126 S HA 0.344 4.815 4.470 0.001 0.000 0.274 126 S C -2.608 171.928 174.600 -0.107 0.000 1.149 126 S CA -1.330 56.855 58.200 -0.026 0.000 0.866 126 S CB 1.762 64.945 63.200 -0.027 0.000 1.111 126 S HN 0.341 nan 8.310 nan 0.000 0.457 127 P HA 0.102 nan 4.420 nan 0.000 0.241 127 P C 0.214 177.202 177.300 -0.520 0.000 1.191 127 P CA 0.679 63.532 63.100 -0.412 0.000 0.771 127 P CB -0.192 31.187 31.700 -0.536 0.000 0.929 128 H N -0.734 118.324 119.070 -0.020 0.000 2.592 128 H HA 0.227 4.784 4.556 0.001 0.000 0.279 128 H C 0.815 176.131 175.328 -0.020 0.000 1.089 128 H CA -0.182 55.850 56.048 -0.026 0.000 1.150 128 H CB 0.553 30.290 29.762 -0.041 0.000 1.575 128 H HN 0.044 nan 8.280 nan 0.000 0.547 129 V N -1.096 118.841 119.914 0.038 0.000 2.881 129 V HA 0.471 4.592 4.120 0.001 0.000 0.316 129 V C 0.383 176.497 176.094 0.033 0.000 1.070 129 V CA -1.110 61.218 62.300 0.048 0.000 0.976 129 V CB 2.103 33.941 31.823 0.025 0.000 1.038 129 V HN -0.030 nan 8.190 nan 0.000 0.446 130 L N 1.630 122.893 121.223 0.067 0.000 2.479 130 L HA 0.421 4.761 4.340 0.001 0.000 0.248 130 L C 0.598 177.475 176.870 0.013 0.000 1.205 130 L CA -0.428 54.441 54.840 0.048 0.000 0.817 130 L CB 0.307 42.426 42.059 0.100 0.000 1.162 130 L HN 0.698 nan 8.230 nan 0.000 0.486 131 N N 3.107 121.801 118.700 -0.010 0.000 2.699 131 N HA 0.446 5.186 4.740 0.001 0.000 0.232 131 N C -1.092 174.394 175.510 -0.041 0.000 1.027 131 N CA -0.082 52.945 53.050 -0.038 0.000 0.920 131 N CB 0.856 39.315 38.487 -0.047 0.000 1.148 131 N HN 0.404 nan 8.380 nan 0.000 0.509 132 L N -1.703 119.488 121.223 -0.053 0.000 2.892 132 L HA 0.629 4.970 4.340 0.001 0.000 0.269 132 L C -1.217 175.591 176.870 -0.103 0.000 1.058 132 L CA -0.765 54.035 54.840 -0.066 0.000 0.923 132 L CB 1.908 43.935 42.059 -0.053 0.000 1.518 132 L HN -0.098 nan 8.230 nan 0.000 0.402 133 T N 2.286 116.776 114.554 -0.107 0.000 2.797 133 T HA 0.728 5.079 4.350 0.001 0.000 0.279 133 T C -0.314 174.286 174.700 -0.166 0.000 0.991 133 T CA -0.345 61.682 62.100 -0.120 0.000 0.979 133 T CB 1.406 70.227 68.868 -0.078 0.000 0.943 133 T HN 0.408 nan 8.240 nan 0.000 0.444 134 L N 2.710 123.812 121.223 -0.202 0.000 2.342 134 L HA 0.781 5.121 4.340 0.001 0.000 0.271 134 L C -0.709 176.029 176.870 -0.219 0.000 1.008 134 L CA -1.246 53.438 54.840 -0.260 0.000 0.818 134 L CB 1.971 43.813 42.059 -0.361 0.000 1.296 134 L HN 0.306 nan 8.230 nan 0.000 0.427 135 V N 0.724 120.486 119.914 -0.254 0.000 2.376 135 V HA 0.269 4.389 4.120 0.001 0.000 0.287 135 V C -0.717 175.188 176.094 -0.316 0.000 1.015 135 V CA -0.563 61.537 62.300 -0.333 0.000 0.834 135 V CB 1.612 33.115 31.823 -0.533 0.000 1.001 135 V HN 0.626 nan 8.190 nan 0.000 0.428 136 D N 4.285 124.525 120.400 -0.266 0.000 2.256 136 D HA 0.672 5.312 4.640 0.001 0.000 0.250 136 D C -0.749 175.411 176.300 -0.232 0.000 1.093 136 D CA 0.135 54.006 54.000 -0.214 0.000 0.882 136 D CB 1.296 41.990 40.800 -0.177 0.000 1.185 136 D HN 0.409 nan 8.370 nan 0.000 0.437 137 L N 3.636 124.747 121.223 -0.187 0.000 2.434 137 L HA 0.449 4.789 4.340 0.001 0.000 0.260 137 L C -2.292 174.518 176.870 -0.100 0.000 0.983 137 L CA -2.076 52.669 54.840 -0.158 0.000 0.820 137 L CB 2.478 44.432 42.059 -0.174 0.000 1.361 137 L HN 0.263 nan 8.230 nan 0.000 0.410 138 P HA 0.092 nan 4.420 nan 0.000 0.268 138 P C -0.176 177.093 177.300 -0.052 0.000 1.208 138 P CA -0.073 62.994 63.100 -0.056 0.000 0.777 138 P CB 0.606 32.281 31.700 -0.042 0.000 0.875 142 K N -0.395 119.944 120.400 -0.101 0.000 2.462 142 K HA 0.400 4.721 4.320 0.001 0.000 0.201 142 K C 0.501 177.052 176.600 -0.083 0.000 1.268 142 K CA 0.933 57.158 56.287 -0.102 0.000 0.933 142 K CB 1.067 33.534 32.500 -0.056 0.000 1.162 142 K HN 0.860 nan 8.250 nan 0.000 0.527 143 V N 1.246 121.124 119.914 -0.060 0.000 2.709 143 V HA 0.576 4.696 4.120 0.001 0.000 0.308 143 V C -2.775 173.297 176.094 -0.037 0.000 1.062 143 V CA -2.320 59.957 62.300 -0.037 0.000 0.901 143 V CB 2.150 33.962 31.823 -0.019 0.000 1.003 143 V HN -0.067 nan 8.190 nan 0.000 0.425 144 P HA 0.470 nan 4.420 nan 0.000 0.275 144 P C -0.522 176.769 177.300 -0.014 0.000 1.228 144 P CA -0.071 63.017 63.100 -0.021 0.000 0.786 144 P CB 1.757 33.453 31.700 -0.008 0.000 0.927 145 V N -2.098 117.807 119.914 -0.015 0.000 3.001 145 V HA 0.817 4.937 4.120 0.001 0.000 0.314 145 V C 0.690 176.778 176.094 -0.009 0.000 1.099 145 V CA 0.065 62.358 62.300 -0.012 0.000 0.989 145 V CB 0.822 32.637 31.823 -0.014 0.000 1.040 145 V HN 0.973 nan 8.190 nan 0.000 0.434 146 G N 3.164 111.960 108.800 -0.007 0.000 2.651 146 G HA2 -0.354 3.606 3.960 0.001 0.000 0.315 146 G HA3 -0.354 3.606 3.960 0.001 0.000 0.315 146 G C 0.398 175.296 174.900 -0.004 0.000 1.258 146 G CA 1.161 46.257 45.100 -0.006 0.000 1.002 146 G HN 1.854 nan 8.290 nan 0.000 0.551 147 D N 1.516 121.913 120.400 -0.005 0.000 2.319 147 D HA 0.127 4.768 4.640 0.001 0.000 0.230 147 D C 1.067 177.366 176.300 -0.002 0.000 1.094 147 D CA 0.499 54.497 54.000 -0.003 0.000 0.856 147 D CB -0.311 40.487 40.800 -0.003 0.000 0.915 147 D HN 0.732 nan 8.370 nan 0.000 0.517 148 Q N 0.949 120.746 119.800 -0.004 0.000 2.395 148 Q HA 0.224 4.565 4.340 0.001 0.000 0.271 148 Q C -2.117 173.885 176.000 0.003 0.000 1.026 148 Q CA -1.239 54.562 55.803 -0.004 0.000 0.900 148 Q CB 0.266 28.997 28.738 -0.012 0.000 1.266 148 Q HN 0.136 nan 8.270 nan 0.000 0.430 149 P HA 0.012 nan 4.420 nan 0.000 0.272 149 P C -2.122 175.196 177.300 0.029 0.000 1.223 149 P CA -1.046 62.067 63.100 0.021 0.000 0.784 149 P CB 0.225 31.942 31.700 0.028 0.000 0.923 150 P HA -0.147 nan 4.420 nan 0.000 0.219 150 P C 0.475 177.836 177.300 0.101 0.000 1.146 150 P CA 1.449 64.583 63.100 0.057 0.000 0.808 150 P CB -0.128 31.606 31.700 0.056 0.000 0.779 151 D N -1.349 119.130 120.400 0.132 0.000 2.427 151 D HA 0.006 4.646 4.640 0.001 0.000 0.224 151 D C 1.448 177.824 176.300 0.128 0.000 1.157 151 D CA -0.546 53.614 54.000 0.267 0.000 0.828 151 D CB -0.939 40.046 40.800 0.308 0.000 0.974 151 D HN 0.025 nan 8.370 nan 0.000 0.498 152 I N 1.281 121.857 120.570 0.011 0.000 2.185 152 I HA -0.299 3.872 4.170 0.001 0.000 0.246 152 I C 2.090 178.115 176.117 -0.153 0.000 1.088 152 I CA 1.680 62.952 61.300 -0.047 0.000 1.347 152 I CB -0.154 37.817 38.000 -0.049 0.000 1.041 152 I HN 0.154 nan 8.210 nan 0.000 0.415 153 E N -0.098 119.897 120.200 -0.342 0.000 2.070 153 E HA -0.283 4.068 4.350 0.001 0.000 0.197 153 E C 2.173 178.421 176.600 -0.585 0.000 1.004 153 E CA 2.033 58.095 56.400 -0.563 0.000 0.805 153 E CB -0.366 28.792 29.700 -0.903 0.000 0.744 153 E HN 0.620 nan 8.360 nan 0.000 0.451 154 F N 0.731 120.684 119.950 0.005 0.000 2.293 154 F HA -0.032 4.495 4.527 0.000 0.000 0.297 154 F C 2.602 178.406 175.800 0.008 0.000 1.089 154 F CA 0.637 58.640 58.000 0.006 0.000 1.377 154 F CB -0.246 38.756 39.000 0.004 0.000 1.051 154 F HN -0.017 nan 8.300 nan 0.000 0.511 155 Q N 0.509 120.370 119.800 0.101 0.000 2.119 155 Q HA -0.138 4.202 4.340 0.001 0.000 0.201 155 Q C 2.344 178.364 176.000 0.033 0.000 0.972 155 Q CA 1.462 57.306 55.803 0.068 0.000 0.847 155 Q CB -0.239 28.527 28.738 0.048 0.000 0.903 155 Q HN 0.498 nan 8.270 nan 0.000 0.433 156 I N 0.248 120.812 120.570 -0.010 0.000 2.202 156 I HA -0.258 3.912 4.170 0.001 0.000 0.242 156 I C 2.658 178.778 176.117 0.004 0.000 1.091 156 I CA 0.934 62.226 61.300 -0.014 0.000 1.368 156 I CB -0.237 37.733 38.000 -0.050 0.000 1.058 156 I HN 0.135 nan 8.210 nan 0.000 0.410 157 R N 1.000 121.498 120.500 -0.002 0.000 2.081 157 R HA -0.143 4.197 4.340 0.001 0.000 0.235 157 R C 0.598 176.932 176.300 0.056 0.000 1.131 157 R CA 1.292 57.408 56.100 0.027 0.000 0.960 157 R CB -0.146 30.178 30.300 0.040 0.000 0.856 157 R HN 0.244 nan 8.270 nan 0.000 0.436 163 F N 0.486 120.427 119.950 -0.016 0.000 2.419 163 F HA 0.033 4.560 4.527 0.001 0.000 0.283 163 F C 2.149 177.932 175.800 -0.029 0.000 1.044 163 F CA 0.924 58.910 58.000 -0.024 0.000 1.376 163 F CB 0.040 39.020 39.000 -0.033 0.000 1.131 163 F HN -0.018 nan 8.300 nan 0.000 0.585 164 V N -1.644 118.372 119.914 0.171 0.000 3.241 164 V HA -0.115 4.005 4.120 0.001 0.000 0.269 164 V C 1.703 177.819 176.094 0.036 0.000 1.151 164 V CA 1.873 64.219 62.300 0.077 0.000 1.158 164 V CB -1.932 29.922 31.823 0.053 0.000 0.764 164 V HN 0.503 nan 8.190 nan 0.000 0.508 165 T N -3.422 111.147 114.554 0.025 0.000 3.081 165 T HA 0.156 4.507 4.350 0.001 0.000 0.255 165 T C 0.869 175.571 174.700 0.003 0.000 1.113 165 T CA -0.146 61.959 62.100 0.008 0.000 1.082 165 T CB -0.184 68.683 68.868 -0.002 0.000 0.939 165 T HN 0.382 nan 8.240 nan 0.000 0.506 166 K N 2.014 122.416 120.400 0.004 0.000 2.382 166 K HA 0.182 4.503 4.320 0.001 0.000 0.275 166 K C 1.061 177.674 176.600 0.021 0.000 1.009 166 K CA -0.044 56.245 56.287 0.003 0.000 0.970 166 K CB 1.217 33.718 32.500 0.002 0.000 0.934 166 K HN 0.112 nan 8.250 nan 0.000 0.479 167 E N 1.653 121.873 120.200 0.033 0.000 2.204 167 E HA -0.122 4.228 4.350 0.001 0.000 0.194 167 E C 0.234 176.927 176.600 0.155 0.000 0.989 167 E CA 1.300 57.745 56.400 0.074 0.000 0.824 167 E CB 0.174 29.909 29.700 0.058 0.000 0.756 167 E HN 0.385 nan 8.360 nan 0.000 0.477 168 N N -0.613 118.153 118.700 0.110 0.000 2.273 168 N HA 0.044 4.785 4.740 0.001 0.000 0.231 168 N C -1.011 174.491 175.510 -0.014 0.000 1.134 168 N CA -0.009 53.123 53.050 0.135 0.000 0.856 168 N CB 0.109 38.671 38.487 0.124 0.000 1.068 168 N HN 0.051 nan 8.380 nan 0.000 0.510 169 C N 2.064 121.336 119.300 -0.047 0.000 2.223 169 C HA 0.445 4.905 4.460 0.001 0.000 0.324 169 C C 0.362 175.270 174.990 -0.137 0.000 1.196 169 C CA -0.909 58.075 59.018 -0.057 0.000 1.628 169 C CB -1.369 26.382 27.740 0.018 0.000 2.229 169 C HN 0.253 nan 8.230 nan 0.000 0.486 170 L N 6.552 127.668 121.223 -0.180 0.000 2.416 170 L HA 0.373 4.713 4.340 0.001 0.000 0.272 170 L C 0.099 176.897 176.870 -0.120 0.000 1.161 170 L CA 0.147 54.870 54.840 -0.194 0.000 0.845 170 L CB 0.854 42.804 42.059 -0.182 0.000 1.119 170 L HN 0.588 nan 8.230 nan 0.000 0.464 171 I N 4.332 124.840 120.570 -0.104 0.000 2.307 171 I HA 0.139 4.310 4.170 0.001 0.000 0.289 171 I C -0.387 175.684 176.117 -0.077 0.000 1.021 171 I CA -0.512 60.742 61.300 -0.076 0.000 1.224 171 I CB 1.532 39.497 38.000 -0.058 0.000 1.376 171 I HN 0.323 nan 8.210 nan 0.000 0.470 172 L N 7.254 128.434 121.223 -0.071 0.000 2.328 172 L HA 0.417 4.758 4.340 0.001 0.000 0.280 172 L C 0.549 177.390 176.870 -0.048 0.000 1.111 172 L CA -0.120 54.685 54.840 -0.058 0.000 0.909 172 L CB 0.525 42.555 42.059 -0.049 0.000 1.277 172 L HN 0.659 nan 8.230 nan 0.000 0.433 173 A N 5.171 127.960 122.820 -0.051 0.000 2.437 173 A HA 0.492 4.812 4.320 0.001 0.000 0.303 173 A C -0.241 177.341 177.584 -0.004 0.000 1.324 173 A CA -0.394 51.625 52.037 -0.030 0.000 0.983 173 A CB -0.234 18.744 19.000 -0.038 0.000 1.142 173 A HN 0.385 nan 8.150 nan 0.000 0.541 174 V N 3.188 123.103 119.914 0.002 0.000 2.406 174 V HA 0.412 4.532 4.120 0.001 0.000 0.272 174 V C 0.325 176.436 176.094 0.028 0.000 1.043 174 V CA 0.005 62.316 62.300 0.017 0.000 0.915 174 V CB 1.105 32.929 31.823 0.002 0.000 0.988 174 V HN 0.819 nan 8.190 nan 0.000 0.466 175 S N 7.025 122.755 115.700 0.050 0.000 2.532 175 S HA 0.560 5.031 4.470 0.001 0.000 0.299 175 S C -2.762 171.859 174.600 0.034 0.000 1.105 175 S CA -1.061 57.168 58.200 0.047 0.000 1.018 175 S CB 2.380 65.627 63.200 0.078 0.000 1.021 175 S HN 0.637 nan 8.310 nan 0.000 0.483 176 P HA 0.287 nan 4.420 nan 0.000 0.285 176 P C 0.201 177.509 177.300 0.013 0.000 1.259 176 P CA -0.400 62.706 63.100 0.010 0.000 0.794 176 P CB 1.211 32.912 31.700 0.002 0.000 0.940 177 A N 4.119 126.946 122.820 0.012 0.000 2.070 177 A HA -0.173 4.147 4.320 0.001 0.000 0.220 177 A C 1.414 179.016 177.584 0.030 0.000 1.159 177 A CA 1.320 53.370 52.037 0.022 0.000 0.656 177 A CB -1.162 17.857 19.000 0.031 0.000 0.800 177 A HN 0.680 nan 8.150 nan 0.000 0.453 178 N N -0.392 118.321 118.700 0.022 0.000 2.413 178 N HA 0.077 4.817 4.740 0.001 0.000 0.207 178 N C -0.115 175.406 175.510 0.018 0.000 1.206 178 N CA 0.763 53.827 53.050 0.024 0.000 0.832 178 N CB -0.153 38.344 38.487 0.017 0.000 1.037 178 N HN 0.173 nan 8.380 nan 0.000 0.467 179 S N -0.378 115.332 115.700 0.017 0.000 2.540 179 S HA 0.266 4.736 4.470 0.001 0.000 0.275 179 S C -1.537 173.071 174.600 0.014 0.000 1.123 179 S CA -0.750 57.458 58.200 0.014 0.000 0.907 179 S CB 0.982 64.188 63.200 0.010 0.000 1.081 179 S HN 0.056 nan 8.310 nan 0.000 0.476 180 D N 2.781 123.189 120.400 0.013 0.000 2.488 180 D HA 0.041 4.681 4.640 0.001 0.000 0.238 180 D C 1.342 177.647 176.300 0.009 0.000 1.138 180 D CA -0.028 53.978 54.000 0.010 0.000 0.873 180 D CB 0.666 41.472 40.800 0.010 0.000 1.183 180 D HN 0.432 nan 8.370 nan 0.000 0.458 181 L N 3.467 124.690 121.223 0.001 0.000 2.081 181 L HA -0.215 4.126 4.340 0.001 0.000 0.212 181 L C 2.068 178.949 176.870 0.018 0.000 1.080 181 L CA 1.949 56.791 54.840 0.003 0.000 0.754 181 L CB -0.632 41.410 42.059 -0.028 0.000 0.893 181 L HN 0.543 nan 8.230 nan 0.000 0.433 182 A N -0.893 121.935 122.820 0.013 0.000 2.076 182 A HA -0.197 4.124 4.320 0.001 0.000 0.220 182 A C 1.842 179.438 177.584 0.019 0.000 1.160 182 A CA 1.740 53.788 52.037 0.018 0.000 0.653 182 A CB -0.682 18.326 19.000 0.014 0.000 0.801 182 A HN 0.614 nan 8.150 nan 0.000 0.455 183 N N -0.040 118.670 118.700 0.017 0.000 2.398 183 N HA 0.009 4.750 4.740 0.001 0.000 0.188 183 N C 0.357 175.877 175.510 0.017 0.000 1.122 183 N CA 0.394 53.453 53.050 0.015 0.000 0.866 183 N CB -0.050 38.444 38.487 0.011 0.000 0.970 183 N HN 0.293 nan 8.380 nan 0.000 0.462 184 S N 0.965 116.679 115.700 0.025 0.000 2.457 184 S HA 0.011 4.481 4.470 0.001 0.000 0.294 184 S C 0.583 175.198 174.600 0.024 0.000 1.201 184 S CA -0.428 57.789 58.200 0.029 0.000 1.112 184 S CB 0.216 63.445 63.200 0.049 0.000 1.018 184 S HN 0.126 nan 8.310 nan 0.000 0.511 185 D N 4.452 124.860 120.400 0.013 0.000 2.144 185 D HA -0.059 4.582 4.640 0.001 0.000 0.199 185 D C 2.147 178.453 176.300 0.010 0.000 0.984 185 D CA 1.442 55.446 54.000 0.007 0.000 0.834 185 D CB -0.102 40.694 40.800 -0.006 0.000 0.955 185 D HN 0.644 nan 8.370 nan 0.000 0.465 186 A N 0.517 123.345 122.820 0.013 0.000 1.883 186 A HA -0.150 4.170 4.320 0.001 0.000 0.217 186 A C 2.132 179.727 177.584 0.017 0.000 1.186 186 A CA 1.074 53.118 52.037 0.012 0.000 0.624 186 A CB -0.820 18.189 19.000 0.015 0.000 0.822 186 A HN 0.205 nan 8.150 nan 0.000 0.444 187 L N -0.877 120.367 121.223 0.034 0.000 2.156 187 L HA -0.130 4.211 4.340 0.001 0.000 0.208 187 L C 2.575 179.464 176.870 0.030 0.000 1.095 187 L CA 1.616 56.480 54.840 0.040 0.000 0.770 187 L CB -0.363 41.742 42.059 0.076 0.000 0.914 187 L HN 0.473 nan 8.230 nan 0.000 0.439 188 K N 0.307 120.724 120.400 0.028 0.000 2.057 188 K HA -0.145 4.176 4.320 0.001 0.000 0.207 188 K C 1.966 178.578 176.600 0.021 0.000 1.049 188 K CA 1.400 57.703 56.287 0.025 0.000 0.931 188 K CB 0.070 32.584 32.500 0.024 0.000 0.714 188 K HN 0.082 nan 8.250 nan 0.000 0.440 189 V N 1.155 121.079 119.914 0.017 0.000 2.453 189 V HA -0.168 3.952 4.120 0.001 0.000 0.247 189 V C 2.416 178.517 176.094 0.012 0.000 1.048 189 V CA 1.750 64.059 62.300 0.016 0.000 1.049 189 V CB -0.563 31.269 31.823 0.015 0.000 0.672 189 V HN 0.469 nan 8.190 nan 0.000 0.457 190 A N 0.085 122.908 122.820 0.006 0.000 1.883 190 A HA -0.252 4.068 4.320 0.001 0.000 0.217 190 A C 2.304 179.889 177.584 0.002 0.000 1.186 190 A CA 2.050 54.085 52.037 -0.003 0.000 0.624 190 A CB -0.467 18.524 19.000 -0.016 0.000 0.822 190 A HN 0.523 nan 8.150 nan 0.000 0.444 191 K N -0.376 120.029 120.400 0.009 0.000 2.103 191 K HA -0.178 4.142 4.320 0.001 0.000 0.207 191 K C 1.958 178.566 176.600 0.013 0.000 1.048 191 K CA 1.673 57.968 56.287 0.012 0.000 0.930 191 K CB -0.193 32.319 32.500 0.019 0.000 0.716 191 K HN 0.655 nan 8.250 nan 0.000 0.444 192 E N 0.281 120.490 120.200 0.015 0.000 2.072 192 E HA -0.154 4.197 4.350 0.001 0.000 0.191 192 E C 1.978 178.587 176.600 0.014 0.000 0.985 192 E CA 1.609 58.019 56.400 0.017 0.000 0.801 192 E CB 0.052 29.764 29.700 0.021 0.000 0.750 192 E HN 0.259 nan 8.360 nan 0.000 0.452 193 V N -1.566 118.356 119.914 0.012 0.000 3.354 193 V HA 0.083 4.203 4.120 0.001 0.000 0.258 193 V C 0.398 176.497 176.094 0.008 0.000 1.159 193 V CA 0.759 63.066 62.300 0.011 0.000 1.125 193 V CB 0.380 32.211 31.823 0.013 0.000 0.774 193 V HN 0.009 nan 8.190 nan 0.000 0.464 194 D N -0.131 120.272 120.400 0.005 0.000 2.735 194 D HA 0.395 5.035 4.640 0.001 0.000 0.291 194 D C -1.860 174.441 176.300 0.003 0.000 1.205 194 D CA -1.597 52.404 54.000 0.002 0.000 0.777 194 D CB 1.360 42.155 40.800 -0.007 0.000 1.234 194 D HN 0.100 nan 8.370 nan 0.000 0.520 195 P HA -0.178 nan 4.420 nan 0.000 0.216 195 P C 1.024 178.329 177.300 0.008 0.000 1.154 195 P CA 1.174 64.279 63.100 0.009 0.000 0.865 195 P CB 0.345 32.051 31.700 0.010 0.000 0.789 196 Q N -1.816 117.988 119.800 0.007 0.000 2.451 196 Q HA 0.223 4.563 4.340 0.001 0.000 0.206 196 Q C 1.402 177.404 176.000 0.003 0.000 0.947 196 Q CA 0.919 56.727 55.803 0.008 0.000 0.937 196 Q CB -0.935 27.809 28.738 0.010 0.000 1.025 196 Q HN 0.228 nan 8.270 nan 0.000 0.511 197 G N 0.531 109.329 108.800 -0.003 0.000 2.179 197 G HA2 -0.364 3.596 3.960 0.001 0.000 0.257 197 G HA3 -0.364 3.596 3.960 0.001 0.000 0.257 197 G C 0.827 175.719 174.900 -0.012 0.000 1.010 197 G CA 0.633 45.723 45.100 -0.017 0.000 0.736 197 G HN 0.352 nan 8.290 nan 0.000 0.513 198 Q N 0.215 120.018 119.800 0.006 0.000 2.291 198 Q HA -0.075 4.265 4.340 0.001 0.000 0.205 198 Q C 2.222 178.236 176.000 0.025 0.000 0.970 198 Q CA 1.713 57.533 55.803 0.029 0.000 0.876 198 Q CB -0.006 28.765 28.738 0.054 0.000 0.935 198 Q HN 0.912 nan 8.270 nan 0.000 0.455 199 R N -1.682 118.805 120.500 -0.021 0.000 2.592 199 R HA 0.310 4.650 4.340 0.001 0.000 0.439 199 R C -0.587 175.656 176.300 -0.095 0.000 0.995 199 R CA -0.234 55.814 56.100 -0.087 0.000 1.141 199 R CB 0.196 30.402 30.300 -0.157 0.000 1.495 199 R HN -0.173 nan 8.270 nan 0.000 0.579 200 T N 2.265 116.772 114.554 -0.078 0.000 2.771 200 T HA 0.528 4.879 4.350 0.001 0.000 0.281 200 T C -0.315 174.311 174.700 -0.123 0.000 0.982 200 T CA -0.290 61.754 62.100 -0.093 0.000 0.978 200 T CB 1.628 70.447 68.868 -0.083 0.000 0.930 200 T HN 0.143 nan 8.240 nan 0.000 0.447 201 I N 2.345 122.837 120.570 -0.131 0.000 2.436 201 I HA 0.486 4.656 4.170 0.001 0.000 0.289 201 I C 0.803 176.806 176.117 -0.190 0.000 1.010 201 I CA -0.939 60.269 61.300 -0.155 0.000 1.098 201 I CB 1.849 39.788 38.000 -0.102 0.000 1.266 201 I HN 0.682 nan 8.210 nan 0.000 0.434 202 G N 5.506 114.103 108.800 -0.339 0.000 2.372 202 G HA2 0.552 4.512 3.960 0.001 0.000 0.283 202 G HA3 0.552 4.512 3.960 0.001 0.000 0.283 202 G C -0.734 174.119 174.900 -0.078 0.000 1.177 202 G CA -0.221 44.669 45.100 -0.350 0.000 0.842 202 G HN 0.344 nan 8.290 nan 0.000 0.503 203 V N 3.912 123.845 119.914 0.033 0.000 2.588 203 V HA 0.377 4.497 4.120 0.001 0.000 0.304 203 V C -0.563 175.598 176.094 0.112 0.000 1.042 203 V CA -0.864 61.479 62.300 0.073 0.000 0.877 203 V CB 1.780 33.628 31.823 0.041 0.000 0.996 203 V HN 0.559 nan 8.190 nan 0.000 0.425 204 I N 4.552 125.188 120.570 0.110 0.000 2.354 204 I HA 0.413 4.584 4.170 0.001 0.000 0.286 204 I C 0.679 176.824 176.117 0.045 0.000 1.007 204 I CA -0.011 61.336 61.300 0.078 0.000 1.167 204 I CB 1.636 39.667 38.000 0.052 0.000 1.320 204 I HN 0.797 nan 8.210 nan 0.000 0.458 205 T N 2.158 116.727 114.554 0.025 0.000 2.884 205 T HA 0.450 4.800 4.350 0.001 0.000 0.277 205 T C 0.465 175.147 174.700 -0.030 0.000 0.976 205 T CA -0.707 61.393 62.100 -0.001 0.000 0.956 205 T CB 1.081 69.947 68.868 -0.004 0.000 1.113 205 T HN 0.564 nan 8.240 nan 0.000 0.554 206 K N -0.149 120.211 120.400 -0.068 0.000 3.035 206 K HA -0.163 4.157 4.320 0.001 0.000 0.262 206 K C 1.000 177.539 176.600 -0.103 0.000 1.024 206 K CA 0.426 56.660 56.287 -0.088 0.000 0.748 206 K CB -1.970 30.504 32.500 -0.045 0.000 1.247 206 K HN 0.537 nan 8.250 nan 0.000 0.482 207 L N 0.764 121.884 121.223 -0.171 0.000 2.191 207 L HA -0.196 4.145 4.340 0.001 0.000 0.212 207 L C 2.318 179.099 176.870 -0.150 0.000 1.103 207 L CA 1.695 56.463 54.840 -0.120 0.000 0.769 207 L CB -0.345 41.638 42.059 -0.128 0.000 0.908 207 L HN 0.403 nan 8.230 nan 0.000 0.438 208 D N -0.205 119.918 120.400 -0.460 0.000 2.348 208 D HA -0.086 4.554 4.640 0.001 0.000 0.216 208 D C 0.912 177.190 176.300 -0.037 0.000 0.970 208 D CA 0.572 54.388 54.000 -0.307 0.000 0.889 208 D CB -0.015 40.530 40.800 -0.425 0.000 0.912 208 D HN 0.273 nan 8.370 nan 0.000 0.524 212 E N 1.076 121.299 120.200 0.040 0.000 2.452 212 E HA 0.393 4.744 4.350 0.001 0.000 0.261 212 E C 1.007 177.620 176.600 0.023 0.000 0.987 212 E CA 1.138 57.555 56.400 0.028 0.000 0.926 212 E CB 0.601 30.307 29.700 0.011 0.000 0.934 212 E HN 0.742 nan 8.360 nan 0.000 0.452 213 G N 2.511 111.321 108.800 0.018 0.000 2.176 213 G HA2 -0.252 3.708 3.960 0.001 0.000 0.232 213 G HA3 -0.252 3.708 3.960 0.001 0.000 0.232 213 G C 0.307 175.223 174.900 0.028 0.000 0.986 213 G CA 0.280 45.387 45.100 0.013 0.000 0.643 213 G HN 0.705 nan 8.290 nan 0.000 0.522 214 T N -1.456 113.129 114.554 0.051 0.000 2.901 214 T HA 0.752 5.102 4.350 0.001 0.000 0.293 214 T C -0.916 173.846 174.700 0.103 0.000 1.084 214 T CA 0.364 62.503 62.100 0.064 0.000 1.008 214 T CB 2.931 71.836 68.868 0.062 0.000 1.170 214 T HN 0.988 nan 8.240 nan 0.000 0.509 215 D N -0.799 119.661 120.400 0.101 0.000 2.639 215 D HA 0.561 5.202 4.640 0.001 0.000 0.271 215 D C -0.523 175.882 176.300 0.175 0.000 1.254 215 D CA -0.955 53.128 54.000 0.139 0.000 0.810 215 D CB 0.940 41.734 40.800 -0.010 0.000 1.351 215 D HN 0.770 nan 8.370 nan 0.000 0.427 216 A N 0.080 123.085 122.820 0.307 0.000 2.713 216 A HA 0.257 4.577 4.320 0.001 0.000 0.296 216 A C 1.531 179.226 177.584 0.186 0.000 1.255 216 A CA -0.385 51.755 52.037 0.170 0.000 0.955 216 A CB -0.489 18.557 19.000 0.077 0.000 1.149 216 A HN 0.524 nan 8.150 nan 0.000 0.538 217 R N 1.074 121.738 120.500 0.274 0.000 2.083 217 R HA -0.221 4.119 4.340 0.001 0.000 0.237 217 R C 1.616 177.977 176.300 0.101 0.000 1.137 217 R CA 2.379 58.623 56.100 0.240 0.000 0.951 217 R CB -0.158 30.262 30.300 0.199 0.000 0.851 217 R HN 0.652 nan 8.270 nan 0.000 0.434 218 D N -0.360 120.072 120.400 0.052 0.000 2.178 218 D HA -0.128 4.512 4.640 0.001 0.000 0.201 218 D C 1.850 178.109 176.300 -0.067 0.000 0.980 218 D CA 1.063 55.066 54.000 0.005 0.000 0.842 218 D CB -0.448 40.352 40.800 0.001 0.000 0.948 218 D HN 0.202 nan 8.370 nan 0.000 0.472 219 V N 0.679 120.516 119.914 -0.127 0.000 2.323 219 V HA -0.142 3.978 4.120 0.001 0.000 0.244 219 V C 2.738 178.612 176.094 -0.367 0.000 1.041 219 V CA 1.143 63.237 62.300 -0.342 0.000 1.025 219 V CB -0.578 31.032 31.823 -0.355 0.000 0.656 219 V HN 0.183 nan 8.190 nan 0.000 0.451 220 L N -0.278 120.839 121.223 -0.177 0.000 2.275 220 L HA -0.098 4.243 4.340 0.001 0.000 0.215 220 L C 2.184 179.036 176.870 -0.029 0.000 1.119 220 L CA 1.248 56.026 54.840 -0.103 0.000 0.790 220 L CB -0.475 41.499 42.059 -0.141 0.000 0.919 220 L HN 0.389 nan 8.230 nan 0.000 0.443 221 E N -0.206 119.992 120.200 -0.004 0.000 2.489 221 E HA -0.081 4.269 4.350 0.001 0.000 0.193 221 E C 0.029 176.659 176.600 0.049 0.000 1.057 221 E CA -0.152 56.271 56.400 0.038 0.000 0.866 221 E CB 0.057 29.803 29.700 0.078 0.000 0.916 221 E HN 0.315 nan 8.360 nan 0.000 0.500 222 N N 0.585 119.314 118.700 0.047 0.000 2.754 222 N HA -0.207 4.534 4.740 0.001 0.000 0.248 222 N C 0.061 175.614 175.510 0.072 0.000 1.093 222 N CA 0.873 53.995 53.050 0.121 0.000 0.699 222 N CB -0.735 37.852 38.487 0.167 0.000 1.016 222 N HN 0.171 nan 8.380 nan 0.000 0.552 223 K N -1.045 119.365 120.400 0.018 0.000 2.350 223 K HA 0.195 4.515 4.320 0.001 0.000 0.196 223 K C 1.546 178.151 176.600 0.008 0.000 1.084 223 K CA 0.231 56.531 56.287 0.021 0.000 0.967 223 K CB 0.151 32.664 32.500 0.021 0.000 0.950 223 K HN 0.123 nan 8.250 nan 0.000 0.512 224 L N 0.739 121.945 121.223 -0.028 0.000 2.044 224 L HA 0.075 4.416 4.340 0.001 0.000 0.205 224 L C 0.091 176.962 176.870 0.002 0.000 1.075 224 L CA 1.752 56.576 54.840 -0.026 0.000 0.747 224 L CB 0.186 42.206 42.059 -0.064 0.000 0.903 224 L HN 0.044 nan 8.230 nan 0.000 0.435 225 L N 0.590 121.824 121.223 0.018 0.000 2.514 225 L HA 0.489 4.830 4.340 0.001 0.000 0.257 225 L C -2.517 174.477 176.870 0.206 0.000 1.101 225 L CA -1.658 53.239 54.840 0.095 0.000 0.911 225 L CB 0.802 42.926 42.059 0.108 0.000 1.162 225 L HN -0.072 nan 8.230 nan 0.000 0.477 226 P HA 0.237 nan 4.420 nan 0.000 0.268 226 P C -0.993 176.395 177.300 0.146 0.000 1.204 226 P CA 0.255 63.461 63.100 0.177 0.000 0.768 226 P CB 0.587 32.346 31.700 0.098 0.000 0.842 227 L N 3.452 124.744 121.223 0.115 0.000 2.386 227 L HA 0.411 4.752 4.340 0.001 0.000 0.271 227 L C 1.622 178.482 176.870 -0.016 0.000 0.993 227 L CA -0.801 54.026 54.840 -0.022 0.000 0.819 227 L CB 2.173 44.090 42.059 -0.237 0.000 1.294 227 L HN 0.322 nan 8.230 nan 0.000 0.414 228 R N 0.778 121.267 120.500 -0.018 0.000 2.103 228 R HA -0.121 4.219 4.340 0.001 0.000 0.242 228 R C 1.481 177.771 176.300 -0.016 0.000 1.142 228 R CA 1.415 57.511 56.100 -0.006 0.000 0.960 228 R CB -0.027 30.270 30.300 -0.006 0.000 0.858 228 R HN 0.472 nan 8.270 nan 0.000 0.439 229 R N 0.142 120.611 120.500 -0.051 0.000 2.299 229 R HA 0.135 4.476 4.340 0.001 0.000 0.197 229 R C 0.950 177.211 176.300 -0.065 0.000 0.971 229 R CA 0.767 56.832 56.100 -0.057 0.000 1.030 229 R CB -0.250 30.003 30.300 -0.079 0.000 0.932 229 R HN 0.403 nan 8.270 nan 0.000 0.477 230 G N 0.466 109.217 108.800 -0.081 0.000 2.741 230 G HA2 -0.294 3.666 3.960 0.001 0.000 0.222 230 G HA3 -0.294 3.666 3.960 0.001 0.000 0.222 230 G C -1.167 173.627 174.900 -0.175 0.000 1.364 230 G CA -0.563 44.522 45.100 -0.027 0.000 0.866 230 G HN 0.212 nan 8.290 nan 0.000 0.555 231 Y N -1.053 119.250 120.300 0.004 0.000 2.446 231 Y HA 0.734 5.285 4.550 0.001 0.000 0.345 231 Y C 0.752 176.644 175.900 -0.014 0.000 0.984 231 Y CA -0.842 57.254 58.100 -0.007 0.000 1.058 231 Y CB 1.960 40.409 38.460 -0.018 0.000 1.220 231 Y HN 0.573 nan 8.280 nan 0.000 0.455 232 I N 2.255 122.903 120.570 0.131 0.000 2.466 232 I HA 0.513 4.684 4.170 0.001 0.000 0.289 232 I C 0.268 176.405 176.117 0.034 0.000 1.026 232 I CA -0.814 60.526 61.300 0.066 0.000 1.078 232 I CB 1.955 40.015 38.000 0.099 0.000 1.249 232 I HN 0.782 nan 8.210 nan 0.000 0.429 233 G N 5.258 114.018 108.800 -0.066 0.000 2.377 233 G HA2 0.620 4.581 3.960 0.001 0.000 0.299 233 G HA3 0.620 4.581 3.960 0.001 0.000 0.299 233 G C -0.476 174.515 174.900 0.151 0.000 1.150 233 G CA -0.357 44.758 45.100 0.025 0.000 0.847 233 G HN 0.533 nan 8.290 nan 0.000 0.501 234 V N -0.699 119.341 119.914 0.209 0.000 3.102 234 V HA 0.838 4.958 4.120 0.001 0.000 0.312 234 V C -0.801 175.340 176.094 0.078 0.000 1.135 234 V CA -1.082 61.340 62.300 0.205 0.000 1.022 234 V CB 1.971 33.848 31.823 0.091 0.000 1.056 234 V HN 0.575 nan 8.190 nan 0.000 0.436 235 V N 2.988 122.901 119.914 -0.002 0.000 2.445 235 V HA 0.516 4.636 4.120 0.001 0.000 0.283 235 V C -0.466 175.567 176.094 -0.101 0.000 1.014 235 V CA -0.430 61.758 62.300 -0.186 0.000 0.852 235 V CB 0.920 32.474 31.823 -0.448 0.000 1.021 235 V HN 0.978 nan 8.190 nan 0.000 0.435 236 N N 2.667 121.320 118.700 -0.079 0.000 2.478 236 N HA 0.505 5.246 4.740 0.001 0.000 0.275 236 N C 0.181 175.659 175.510 -0.055 0.000 1.221 236 N CA -0.724 52.298 53.050 -0.047 0.000 0.979 236 N CB 1.189 39.662 38.487 -0.023 0.000 1.202 236 N HN 0.482 nan 8.380 nan 0.000 0.564 237 R N 0.160 120.641 120.500 -0.033 0.000 2.570 237 R HA 0.083 4.423 4.340 0.001 0.000 0.277 237 R C 0.703 176.985 176.300 -0.031 0.000 1.039 237 R CA -0.042 56.041 56.100 -0.029 0.000 1.065 237 R CB 0.247 30.539 30.300 -0.013 0.000 0.964 237 R HN 0.652 nan 8.270 nan 0.000 0.428 238 S N 1.416 117.097 115.700 -0.032 0.000 2.634 238 S HA -0.035 4.435 4.470 0.001 0.000 0.261 238 S C 1.039 175.628 174.600 -0.018 0.000 1.271 238 S CA -0.719 57.464 58.200 -0.028 0.000 0.985 238 S CB 1.242 64.426 63.200 -0.027 0.000 0.968 238 S HN 0.662 nan 8.310 nan 0.000 0.568 239 Q N 0.925 120.715 119.800 -0.016 0.000 2.084 239 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 239 Q C 2.095 178.091 176.000 -0.007 0.000 0.978 239 Q CA 2.063 57.859 55.803 -0.011 0.000 0.844 239 Q CB -0.461 28.270 28.738 -0.011 0.000 0.898 239 Q HN 0.839 nan 8.270 nan 0.000 0.426 240 K N -0.175 120.220 120.400 -0.007 0.000 2.032 240 K HA -0.211 4.109 4.320 0.001 0.000 0.209 240 K C 1.302 177.900 176.600 -0.003 0.000 1.048 240 K CA 1.822 58.106 56.287 -0.004 0.000 0.927 240 K CB -0.235 32.262 32.500 -0.005 0.000 0.712 240 K HN 0.232 nan 8.250 nan 0.000 0.441 241 D N 0.904 121.301 120.400 -0.006 0.000 2.123 241 D HA -0.168 4.473 4.640 0.001 0.000 0.196 241 D C 2.036 178.336 176.300 0.001 0.000 0.992 241 D CA 1.216 55.213 54.000 -0.004 0.000 0.833 241 D CB -0.203 40.592 40.800 -0.009 0.000 0.954 241 D HN 0.324 nan 8.370 nan 0.000 0.455 242 I N 1.292 121.862 120.570 -0.000 0.000 2.127 242 I HA -0.260 3.911 4.170 0.001 0.000 0.241 242 I C 1.780 177.902 176.117 0.009 0.000 1.075 242 I CA 1.199 62.501 61.300 0.005 0.000 1.334 242 I CB -0.170 37.830 38.000 0.000 0.000 1.040 242 I HN -0.110 nan 8.210 nan 0.000 0.405 243 D N 0.700 121.104 120.400 0.006 0.000 2.218 243 D HA -0.121 4.519 4.640 0.001 0.000 0.204 243 D C 1.913 178.219 176.300 0.010 0.000 0.976 243 D CA 1.368 55.373 54.000 0.008 0.000 0.853 243 D CB -0.345 40.458 40.800 0.005 0.000 0.939 243 D HN 0.433 nan 8.370 nan 0.000 0.481 244 G N -0.248 108.557 108.800 0.008 0.000 3.141 244 G HA2 -0.070 3.890 3.960 0.001 0.000 0.218 244 G HA3 -0.070 3.890 3.960 0.001 0.000 0.218 244 G C 0.428 175.334 174.900 0.011 0.000 1.170 244 G CA -0.307 44.799 45.100 0.009 0.000 0.769 244 G HN -0.063 nan 8.290 nan 0.000 0.546 245 K N -0.111 120.297 120.400 0.015 0.000 3.071 245 K HA -0.188 4.132 4.320 0.001 0.000 0.265 245 K C 0.479 177.088 176.600 0.014 0.000 1.060 245 K CA 0.690 56.988 56.287 0.019 0.000 0.767 245 K CB -1.262 31.252 32.500 0.023 0.000 1.241 245 K HN 0.639 nan 8.250 nan 0.000 0.486 246 K N 2.391 122.797 120.400 0.009 0.000 2.484 246 K HA -0.059 4.262 4.320 0.001 0.000 0.280 246 K C 0.645 177.249 176.600 0.007 0.000 1.013 246 K CA 0.228 56.519 56.287 0.006 0.000 1.029 246 K CB 0.510 33.011 32.500 0.002 0.000 0.902 246 K HN 0.195 nan 8.250 nan 0.000 0.481 247 D N 3.820 124.222 120.400 0.003 0.000 2.377 247 D HA -0.075 4.566 4.640 0.001 0.000 0.245 247 D C 1.194 177.492 176.300 -0.003 0.000 1.196 247 D CA -0.319 53.680 54.000 -0.001 0.000 0.962 247 D CB 0.749 41.544 40.800 -0.009 0.000 1.127 247 D HN 0.620 nan 8.370 nan 0.000 0.471 248 I N -0.134 120.432 120.570 -0.007 0.000 2.315 248 I HA -0.268 3.903 4.170 0.001 0.000 0.248 248 I C 1.694 177.802 176.117 -0.014 0.000 1.117 248 I CA 1.121 62.417 61.300 -0.008 0.000 1.404 248 I CB -0.062 37.931 38.000 -0.012 0.000 1.071 248 I HN 0.391 nan 8.210 nan 0.000 0.419 249 T N 1.262 115.803 114.554 -0.022 0.000 2.720 249 T HA -0.156 4.194 4.350 0.001 0.000 0.268 249 T C 1.939 176.634 174.700 -0.008 0.000 1.037 249 T CA 1.489 63.577 62.100 -0.020 0.000 1.144 249 T CB -0.401 68.450 68.868 -0.028 0.000 0.864 249 T HN 0.555 nan 8.240 nan 0.000 0.444 250 A N 1.379 124.196 122.820 -0.006 0.000 1.898 250 A HA 0.244 4.564 4.320 0.001 0.000 0.216 250 A C 2.663 180.249 177.584 0.003 0.000 1.181 250 A CA 1.692 53.729 52.037 0.000 0.000 0.620 250 A CB -1.101 17.899 19.000 -0.000 0.000 0.819 250 A HN 0.499 nan 8.150 nan 0.000 0.442 251 A N -0.041 122.779 122.820 0.000 0.000 1.902 251 A HA -0.072 4.248 4.320 0.001 0.000 0.217 251 A C 2.163 179.752 177.584 0.008 0.000 1.181 251 A CA 1.542 53.578 52.037 -0.001 0.000 0.623 251 A CB -0.654 18.343 19.000 -0.004 0.000 0.818 251 A HN 0.477 nan 8.150 nan 0.000 0.443 252 L N -0.878 120.352 121.223 0.011 0.000 2.046 252 L HA -0.206 4.135 4.340 0.001 0.000 0.208 252 L C 3.102 179.997 176.870 0.042 0.000 1.077 252 L CA 1.097 55.953 54.840 0.026 0.000 0.747 252 L CB -0.629 41.437 42.059 0.011 0.000 0.896 252 L HN 0.451 nan 8.230 nan 0.000 0.432 253 A N 0.115 122.954 122.820 0.030 0.000 1.898 253 A HA -0.141 4.179 4.320 0.001 0.000 0.216 253 A C 2.551 180.165 177.584 0.051 0.000 1.181 253 A CA 1.663 53.723 52.037 0.038 0.000 0.620 253 A CB -0.703 18.312 19.000 0.024 0.000 0.819 253 A HN 0.388 nan 8.150 nan 0.000 0.442 254 A N -0.373 122.470 122.820 0.039 0.000 1.933 254 A HA -0.197 4.123 4.320 0.001 0.000 0.218 254 A C 2.035 179.658 177.584 0.065 0.000 1.175 254 A CA 1.839 53.902 52.037 0.044 0.000 0.628 254 A CB -0.532 18.479 19.000 0.017 0.000 0.814 254 A HN 0.694 nan 8.150 nan 0.000 0.444 255 E N -0.359 119.874 120.200 0.055 0.000 2.051 255 E HA -0.239 4.111 4.350 0.001 0.000 0.192 255 E C 2.294 179.017 176.600 0.206 0.000 0.991 255 E CA 1.200 57.647 56.400 0.079 0.000 0.799 255 E CB -0.171 29.593 29.700 0.106 0.000 0.748 255 E HN 0.598 nan 8.360 nan 0.000 0.449 256 R N 0.780 121.393 120.500 0.189 0.000 2.081 256 R HA -0.166 4.175 4.340 0.001 0.000 0.235 256 R C 2.462 178.876 176.300 0.190 0.000 1.131 256 R CA 1.835 58.060 56.100 0.210 0.000 0.960 256 R CB -0.104 30.271 30.300 0.126 0.000 0.856 256 R HN 0.008 nan 8.270 nan 0.000 0.436 257 K N -0.435 120.046 120.400 0.135 0.000 2.057 257 K HA -0.188 4.133 4.320 0.001 0.000 0.207 257 K C 1.922 178.585 176.600 0.106 0.000 1.049 257 K CA 1.513 57.861 56.287 0.102 0.000 0.931 257 K CB -0.264 32.281 32.500 0.075 0.000 0.714 257 K HN 0.142 nan 8.250 nan 0.000 0.440 258 F N 0.679 120.602 119.950 -0.044 0.000 2.069 258 F HA -0.224 4.303 4.527 0.000 0.000 0.298 258 F C 1.594 177.354 175.800 -0.067 0.000 1.113 258 F CA 1.730 59.657 58.000 -0.122 0.000 1.214 258 F CB -0.404 38.413 39.000 -0.305 0.000 0.978 258 F HN -0.019 nan 8.300 nan 0.000 0.474 259 F N 0.110 120.194 119.950 0.224 0.000 2.146 259 F HA -0.166 4.361 4.527 0.001 0.000 0.298 259 F C 2.272 178.101 175.800 0.047 0.000 1.096 259 F CA 1.029 59.108 58.000 0.132 0.000 1.275 259 F CB -0.611 38.483 39.000 0.157 0.000 1.008 259 F HN -0.062 nan 8.300 nan 0.000 0.480 260 L N -0.332 121.013 121.223 0.204 0.000 2.131 260 L HA -0.202 4.138 4.340 0.001 0.000 0.210 260 L C 2.424 179.321 176.870 0.045 0.000 1.092 260 L CA 1.567 56.473 54.840 0.111 0.000 0.759 260 L CB -0.556 41.554 42.059 0.086 0.000 0.903 260 L HN 0.224 nan 8.230 nan 0.000 0.435 261 S N -2.886 112.806 115.700 -0.013 0.000 2.524 261 S HA -0.042 4.428 4.470 0.001 0.000 0.216 261 S C 0.958 175.470 174.600 -0.147 0.000 0.987 261 S CA -0.312 57.843 58.200 -0.075 0.000 0.909 261 S CB -0.226 62.922 63.200 -0.087 0.000 0.781 261 S HN 0.308 nan 8.310 nan 0.000 0.521 262 H N 3.403 122.311 119.070 -0.271 0.000 2.819 262 H HA 0.308 4.864 4.556 0.001 0.000 0.303 262 H C -2.190 173.001 175.328 -0.228 0.000 1.058 262 H CA -1.673 54.157 56.048 -0.363 0.000 1.471 262 H CB 1.561 30.971 29.762 -0.587 0.000 1.480 262 H HN 0.077 nan 8.280 nan 0.000 0.517 263 P HA -0.063 nan 4.420 nan 0.000 0.222 263 P C 1.016 178.344 177.300 0.047 0.000 1.147 263 P CA 0.972 64.057 63.100 -0.024 0.000 0.790 263 P CB 0.523 32.161 31.700 -0.103 0.000 0.780 264 S N -2.582 113.162 115.700 0.073 0.000 2.503 264 S HA 0.083 4.553 4.470 0.001 0.000 0.217 264 S C 0.941 175.558 174.600 0.028 0.000 0.999 264 S CA 0.467 58.598 58.200 -0.114 0.000 0.914 264 S CB -0.523 62.434 63.200 -0.406 0.000 0.782 264 S HN 0.355 nan 8.310 nan 0.000 0.520 265 Y N 0.727 121.120 120.300 0.155 0.000 2.432 265 Y HA 0.215 4.766 4.550 0.001 0.000 0.252 265 Y C 2.134 178.068 175.900 0.056 0.000 1.097 265 Y CA -0.765 57.374 58.100 0.065 0.000 1.250 265 Y CB 0.069 38.597 38.460 0.113 0.000 1.245 265 Y HN 0.096 nan 8.280 nan 0.000 0.522 266 R N 1.210 121.873 120.500 0.273 0.000 2.139 266 R HA -0.223 4.117 4.340 0.001 0.000 0.243 266 R C 1.557 177.936 176.300 0.132 0.000 1.145 266 R CA 2.108 58.316 56.100 0.180 0.000 0.976 266 R CB -1.180 29.198 30.300 0.130 0.000 0.866 266 R HN 0.488 nan 8.270 nan 0.000 0.449 267 H N 0.768 119.870 119.070 0.054 0.000 2.546 267 H HA 0.078 4.635 4.556 0.001 0.000 0.277 267 H C 1.378 176.706 175.328 -0.000 0.000 1.004 267 H CA 0.637 56.698 56.048 0.022 0.000 1.231 267 H CB -0.034 29.740 29.762 0.019 0.000 1.382 267 H HN 0.315 nan 8.280 nan 0.000 0.580 268 L N 0.201 121.135 121.223 -0.481 0.000 2.693 268 L HA 0.351 4.692 4.340 0.001 0.000 0.235 268 L C 2.590 179.268 176.870 -0.319 0.000 1.127 268 L CA 0.321 54.900 54.840 -0.435 0.000 0.914 268 L CB 0.086 41.842 42.059 -0.505 0.000 1.193 268 L HN 0.202 nan 8.230 nan 0.000 0.502 269 A N 1.446 124.151 122.820 -0.193 0.000 1.958 269 A HA -0.284 4.036 4.320 0.001 0.000 0.221 269 A C 1.946 179.381 177.584 -0.247 0.000 1.178 269 A CA 2.274 54.212 52.037 -0.164 0.000 0.642 269 A CB -0.514 18.486 19.000 0.001 0.000 0.816 269 A HN 0.627 nan 8.150 nan 0.000 0.453 270 D N -0.028 120.230 120.400 -0.237 0.000 2.350 270 D HA -0.111 4.530 4.640 0.001 0.000 0.216 270 D C 0.932 176.880 176.300 -0.587 0.000 0.968 270 D CA 0.941 54.774 54.000 -0.279 0.000 0.894 270 D CB -0.276 40.416 40.800 -0.179 0.000 0.909 270 D HN 0.785 nan 8.370 nan 0.000 0.520 274 T N 1.498 116.092 114.554 0.067 0.000 2.708 274 T HA -0.031 4.319 4.350 0.001 0.000 0.266 274 T C -0.400 174.263 174.700 -0.061 0.000 1.037 274 T CA 2.345 64.441 62.100 -0.007 0.000 1.146 274 T CB -0.625 68.233 68.868 -0.017 0.000 0.865 274 T HN 0.295 nan 8.240 nan 0.000 0.435 275 P HA -0.098 nan 4.420 nan 0.000 0.215 275 P C 1.084 178.368 177.300 -0.026 0.000 1.153 275 P CA 0.895 63.967 63.100 -0.046 0.000 0.853 275 P CB -0.114 31.587 31.700 0.002 0.000 0.788 276 Y N 0.366 120.616 120.300 -0.084 0.000 2.181 276 Y HA -0.171 4.379 4.550 0.001 0.000 0.288 276 Y C 2.104 177.956 175.900 -0.081 0.000 1.146 276 Y CA 1.107 59.158 58.100 -0.081 0.000 1.164 276 Y CB -1.073 37.331 38.460 -0.094 0.000 0.982 276 Y HN -0.219 nan 8.280 nan 0.000 0.515 277 L N 0.772 121.935 121.223 -0.100 0.000 2.012 277 L HA -0.262 4.078 4.340 0.001 0.000 0.210 277 L C 2.154 178.908 176.870 -0.194 0.000 1.073 277 L CA 2.072 56.822 54.840 -0.150 0.000 0.748 277 L CB -0.935 41.097 42.059 -0.045 0.000 0.891 277 L HN 0.364 nan 8.230 nan 0.000 0.431 278 Q N -0.846 118.801 119.800 -0.255 0.000 2.119 278 Q HA -0.242 4.099 4.340 0.001 0.000 0.201 278 Q C 2.183 178.080 176.000 -0.171 0.000 0.972 278 Q CA 1.528 57.141 55.803 -0.316 0.000 0.847 278 Q CB -0.172 28.193 28.738 -0.623 0.000 0.903 278 Q HN 0.342 nan 8.270 nan 0.000 0.433 279 K N 0.889 121.166 120.400 -0.204 0.000 2.026 279 K HA -0.115 4.206 4.320 0.001 0.000 0.208 279 K C 1.827 178.307 176.600 -0.201 0.000 1.048 279 K CA 1.219 57.401 56.287 -0.175 0.000 0.929 279 K CB -0.474 31.917 32.500 -0.182 0.000 0.713 279 K HN 0.011 nan 8.250 nan 0.000 0.439 280 V N 1.181 120.888 119.914 -0.345 0.000 2.343 280 V HA -0.217 3.903 4.120 0.001 0.000 0.247 280 V C 2.363 178.375 176.094 -0.137 0.000 1.051 280 V CA 1.758 63.876 62.300 -0.303 0.000 1.036 280 V CB -0.420 31.128 31.823 -0.458 0.000 0.654 280 V HN 0.281 nan 8.190 nan 0.000 0.451 281 L N 0.082 121.257 121.223 -0.080 0.000 2.017 281 L HA -0.209 4.132 4.340 0.001 0.000 0.208 281 L C 2.453 179.338 176.870 0.026 0.000 1.073 281 L CA 2.171 57.018 54.840 0.011 0.000 0.745 281 L CB -0.718 41.426 42.059 0.142 0.000 0.894 281 L HN 0.432 nan 8.230 nan 0.000 0.432 282 N N -0.245 118.478 118.700 0.037 0.000 2.084 282 N HA -0.271 4.469 4.740 0.001 0.000 0.190 282 N C 1.876 177.397 175.510 0.018 0.000 1.030 282 N CA 1.414 54.486 53.050 0.037 0.000 0.849 282 N CB -0.026 38.478 38.487 0.029 0.000 1.012 282 N HN 0.134 nan 8.380 nan 0.000 0.423 283 Q N 0.079 119.874 119.800 -0.008 0.000 2.084 283 Q HA -0.087 4.254 4.340 0.001 0.000 0.202 283 Q C 1.819 177.834 176.000 0.026 0.000 0.978 283 Q CA 1.553 57.358 55.803 0.003 0.000 0.844 283 Q CB -0.308 28.416 28.738 -0.025 0.000 0.898 283 Q HN 0.398 nan 8.270 nan 0.000 0.426 284 Q N -0.437 119.368 119.800 0.008 0.000 2.119 284 Q HA -0.107 4.233 4.340 0.001 0.000 0.201 284 Q C 2.023 178.061 176.000 0.063 0.000 0.972 284 Q CA 0.968 56.786 55.803 0.024 0.000 0.847 284 Q CB -0.424 28.306 28.738 -0.012 0.000 0.903 284 Q HN 0.359 nan 8.270 nan 0.000 0.433 285 L N 0.531 121.783 121.223 0.049 0.000 2.093 285 L HA -0.096 4.245 4.340 0.001 0.000 0.208 285 L C 2.040 178.998 176.870 0.147 0.000 1.085 285 L CA 1.786 56.670 54.840 0.074 0.000 0.755 285 L CB -0.837 41.242 42.059 0.032 0.000 0.904 285 L HN 0.121 nan 8.230 nan 0.000 0.435 286 T N -0.395 114.241 114.554 0.137 0.000 2.708 286 T HA -0.164 4.186 4.350 0.001 0.000 0.266 286 T C 1.696 176.542 174.700 0.244 0.000 1.037 286 T CA 1.972 64.207 62.100 0.226 0.000 1.146 286 T CB -0.456 68.500 68.868 0.147 0.000 0.865 286 T HN 0.487 nan 8.240 nan 0.000 0.435 287 N N -0.069 118.719 118.700 0.146 0.000 2.084 287 N HA -0.151 4.589 4.740 0.001 0.000 0.190 287 N C 1.891 177.435 175.510 0.057 0.000 1.030 287 N CA 1.137 54.240 53.050 0.088 0.000 0.849 287 N CB -0.204 38.320 38.487 0.063 0.000 1.012 287 N HN 0.450 nan 8.380 nan 0.000 0.423 288 H N 0.735 119.811 119.070 0.010 0.000 2.289 288 H HA -0.107 4.450 4.556 0.001 0.000 0.296 288 H C 2.018 177.331 175.328 -0.024 0.000 1.091 288 H CA 1.620 57.662 56.048 -0.009 0.000 1.274 288 H CB -0.130 29.631 29.762 -0.002 0.000 1.364 288 H HN 0.156 nan 8.280 nan 0.000 0.490 289 I N 0.453 121.071 120.570 0.080 0.000 2.439 289 I HA -0.113 4.058 4.170 0.001 0.000 0.251 289 I C 2.609 178.599 176.117 -0.212 0.000 1.139 289 I CA 1.129 62.427 61.300 -0.003 0.000 1.438 289 I CB -0.580 37.512 38.000 0.153 0.000 1.085 289 I HN 0.233 nan 8.210 nan 0.000 0.427 290 R N 0.392 120.706 120.500 -0.310 0.000 2.105 290 R HA -0.191 4.150 4.340 0.001 0.000 0.239 290 R C 1.480 177.531 176.300 -0.416 0.000 1.135 290 R CA 2.052 57.723 56.100 -0.715 0.000 0.967 290 R CB -0.338 29.665 30.300 -0.496 0.000 0.861 290 R HN 0.372 nan 8.270 nan 0.000 0.442 291 D N -0.654 119.587 120.400 -0.265 0.000 2.277 291 D HA -0.069 4.571 4.640 0.001 0.000 0.208 291 D C 1.268 177.438 176.300 -0.216 0.000 0.962 291 D CA 1.519 55.392 54.000 -0.213 0.000 0.865 291 D CB 0.252 40.951 40.800 -0.169 0.000 0.939 291 D HN 0.414 nan 8.370 nan 0.000 0.510 292 T N -1.581 112.824 114.554 -0.248 0.000 3.215 292 T HA 0.141 4.491 4.350 0.001 0.000 0.271 292 T C 1.546 176.152 174.700 -0.156 0.000 1.012 292 T CA -0.360 61.618 62.100 -0.204 0.000 0.899 292 T CB 0.040 68.760 68.868 -0.248 0.000 1.089 292 T HN -0.168 nan 8.240 nan 0.000 0.552 293 L N 2.209 123.321 121.223 -0.184 0.000 2.012 293 L HA 0.144 4.484 4.340 0.001 0.000 0.210 293 L C -0.823 175.989 176.870 -0.098 0.000 1.073 293 L CA 1.601 56.350 54.840 -0.152 0.000 0.748 293 L CB -1.146 40.778 42.059 -0.225 0.000 0.891 293 L HN 0.185 nan 8.230 nan 0.000 0.431 294 P HA -0.078 nan 4.420 nan 0.000 0.220 294 P C 1.551 178.818 177.300 -0.055 0.000 1.148 294 P CA 1.501 64.561 63.100 -0.066 0.000 0.803 294 P CB -0.236 31.425 31.700 -0.065 0.000 0.782 295 G N -0.052 108.709 108.800 -0.065 0.000 2.408 295 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 295 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 295 G C 1.404 176.279 174.900 -0.042 0.000 1.150 295 G CA 0.388 45.457 45.100 -0.052 0.000 0.776 295 G HN 0.214 nan 8.290 nan 0.000 0.542 296 L N 0.790 121.986 121.223 -0.046 0.000 2.027 296 L HA 0.111 4.451 4.340 0.001 0.000 0.206 296 L C 2.689 179.540 176.870 -0.032 0.000 1.074 296 L CA 2.150 56.968 54.840 -0.035 0.000 0.745 296 L CB -0.735 41.307 42.059 -0.029 0.000 0.898 296 L HN 0.250 nan 8.230 nan 0.000 0.433 297 R N -0.407 120.075 120.500 -0.031 0.000 2.096 297 R HA -0.269 4.071 4.340 0.001 0.000 0.240 297 R C 2.235 178.524 176.300 -0.019 0.000 1.139 297 R CA 2.085 58.171 56.100 -0.023 0.000 0.952 297 R CB -0.503 29.783 30.300 -0.024 0.000 0.854 297 R HN 0.562 nan 8.270 nan 0.000 0.436 298 N N 0.519 119.206 118.700 -0.021 0.000 2.166 298 N HA -0.204 4.537 4.740 0.001 0.000 0.186 298 N C 1.616 177.120 175.510 -0.010 0.000 1.019 298 N CA 1.668 54.709 53.050 -0.014 0.000 0.856 298 N CB -0.080 38.398 38.487 -0.016 0.000 0.993 298 N HN 0.113 nan 8.380 nan 0.000 0.426 299 K N 0.322 120.712 120.400 -0.017 0.000 2.103 299 K HA -0.010 4.310 4.320 0.001 0.000 0.207 299 K C 1.804 178.395 176.600 -0.016 0.000 1.048 299 K CA 1.166 57.443 56.287 -0.018 0.000 0.930 299 K CB -0.308 32.175 32.500 -0.029 0.000 0.716 299 K HN 0.267 nan 8.250 nan 0.000 0.444 300 L N 0.128 121.337 121.223 -0.023 0.000 2.044 300 L HA -0.103 4.237 4.340 0.001 0.000 0.205 300 L C 2.829 179.705 176.870 0.011 0.000 1.075 300 L CA 1.495 56.324 54.840 -0.019 0.000 0.747 300 L CB -0.569 41.472 42.059 -0.030 0.000 0.903 300 L HN 0.373 nan 8.230 nan 0.000 0.435 301 Q N -0.117 119.687 119.800 0.007 0.000 2.135 301 Q HA -0.214 4.126 4.340 0.001 0.000 0.204 301 Q C 2.269 178.286 176.000 0.029 0.000 0.981 301 Q CA 1.980 57.793 55.803 0.017 0.000 0.856 301 Q CB 0.075 28.819 28.738 0.009 0.000 0.902 301 Q HN 0.391 nan 8.270 nan 0.000 0.425 302 S N 0.199 115.913 115.700 0.024 0.000 2.402 302 S HA -0.134 4.336 4.470 0.001 0.000 0.229 302 S C 1.693 176.321 174.600 0.047 0.000 1.021 302 S CA 1.045 59.262 58.200 0.029 0.000 0.974 302 S CB -0.050 63.161 63.200 0.020 0.000 0.800 302 S HN 0.433 nan 8.310 nan 0.000 0.484 303 Q N -0.006 119.830 119.800 0.060 0.000 2.187 303 Q HA 0.039 4.379 4.340 0.001 0.000 0.199 303 Q C 2.113 178.180 176.000 0.112 0.000 0.957 303 Q CA 0.625 56.486 55.803 0.098 0.000 0.857 303 Q CB -0.161 28.663 28.738 0.143 0.000 0.929 303 Q HN 0.356 nan 8.270 nan 0.000 0.453 304 L N 0.593 121.874 121.223 0.097 0.000 1.988 304 L HA -0.144 4.197 4.340 0.001 0.000 0.207 304 L C 1.921 178.863 176.870 0.121 0.000 1.071 304 L CA 1.619 56.528 54.840 0.115 0.000 0.744 304 L CB -0.558 41.544 42.059 0.071 0.000 0.893 304 L HN 0.183 nan 8.230 nan 0.000 0.433 305 L N -0.888 120.384 121.223 0.083 0.000 2.043 305 L HA -0.266 4.075 4.340 0.001 0.000 0.212 305 L C 2.740 179.644 176.870 0.058 0.000 1.075 305 L CA 1.629 56.510 54.840 0.068 0.000 0.752 305 L CB -0.972 41.115 42.059 0.046 0.000 0.891 305 L HN 0.472 nan 8.230 nan 0.000 0.432 306 S N 0.384 116.117 115.700 0.055 0.000 2.343 306 S HA -0.162 4.308 4.470 0.001 0.000 0.219 306 S C 1.957 176.577 174.600 0.034 0.000 1.033 306 S CA 1.195 59.419 58.200 0.040 0.000 1.014 306 S CB -0.078 63.147 63.200 0.043 0.000 0.915 306 S HN 0.238 nan 8.310 nan 0.000 0.435 307 I N 2.039 122.641 120.570 0.054 0.000 2.394 307 I HA -0.065 4.105 4.170 0.001 0.000 0.251 307 I C 2.445 178.553 176.117 -0.014 0.000 1.136 307 I CA 1.094 62.412 61.300 0.030 0.000 1.425 307 I CB -1.719 36.324 38.000 0.071 0.000 1.079 307 I HN 0.479 nan 8.210 nan 0.000 0.425 308 E N 0.801 121.026 120.200 0.041 0.000 2.049 308 E HA -0.295 4.055 4.350 0.001 0.000 0.198 308 E C 2.124 178.680 176.600 -0.074 0.000 1.007 308 E CA 1.543 57.929 56.400 -0.023 0.000 0.809 308 E CB -0.078 29.680 29.700 0.097 0.000 0.749 308 E HN 0.190 nan 8.360 nan 0.000 0.450 309 K N 1.238 121.624 120.400 -0.023 0.000 2.074 309 K HA -0.211 4.109 4.320 0.001 0.000 0.209 309 K C 1.878 178.455 176.600 -0.038 0.000 1.048 309 K CA 1.660 57.934 56.287 -0.023 0.000 0.926 309 K CB -0.128 32.369 32.500 -0.006 0.000 0.713 309 K HN 0.104 nan 8.250 nan 0.000 0.444 310 E N -0.750 119.423 120.200 -0.045 0.000 2.072 310 E HA -0.114 4.236 4.350 0.001 0.000 0.190 310 E C 1.742 178.304 176.600 -0.063 0.000 0.982 310 E CA 0.917 57.290 56.400 -0.044 0.000 0.803 310 E CB 0.066 29.742 29.700 -0.041 0.000 0.755 310 E HN 0.136 nan 8.360 nan 0.000 0.453 311 V N 1.059 120.888 119.914 -0.143 0.000 2.871 311 V HA -0.148 3.972 4.120 0.001 0.000 0.256 311 V C 2.074 178.083 176.094 -0.142 0.000 1.082 311 V CA 1.819 63.994 62.300 -0.209 0.000 1.105 311 V CB -0.220 31.305 31.823 -0.495 0.000 0.713 311 V HN 0.330 nan 8.190 nan 0.000 0.473 312 E N 0.926 121.050 120.200 -0.126 0.000 2.085 312 E HA -0.287 4.063 4.350 0.001 0.000 0.194 312 E C 1.901 178.495 176.600 -0.010 0.000 0.994 312 E CA 1.766 58.126 56.400 -0.067 0.000 0.801 312 E CB -0.106 29.567 29.700 -0.046 0.000 0.743 312 E HN 0.914 nan 8.360 nan 0.000 0.453 313 E N -0.558 119.642 120.200 0.000 0.000 2.476 313 E HA -0.112 4.239 4.350 0.001 0.000 0.191 313 E C -0.088 176.528 176.600 0.027 0.000 1.064 313 E CA -0.392 56.012 56.400 0.008 0.000 0.866 313 E CB -0.303 29.395 29.700 -0.003 0.000 0.952 313 E HN 0.298 nan 8.360 nan 0.000 0.492 314 Y N 2.985 123.248 120.300 -0.061 0.000 2.436 314 Y HA 0.060 4.610 4.550 0.001 0.000 0.336 314 Y C 0.308 176.196 175.900 -0.020 0.000 1.049 314 Y CA 0.054 58.128 58.100 -0.043 0.000 1.294 314 Y CB 0.588 39.009 38.460 -0.064 0.000 1.179 314 Y HN 0.073 nan 8.280 nan 0.000 0.520 315 K N 2.875 122.909 120.400 -0.609 0.000 2.887 315 K HA 0.295 4.615 4.320 0.001 0.000 0.165 315 K C -1.554 174.785 176.600 -0.435 0.000 1.121 315 K CA -0.504 55.520 56.287 -0.439 0.000 1.128 315 K CB -0.217 32.184 32.500 -0.165 0.000 0.763 315 K HN 0.462 nan 8.250 nan 0.000 0.422 316 N N 1.427 119.736 118.700 -0.651 0.000 2.336 316 N HA 0.376 5.117 4.740 0.001 0.000 0.290 316 N C -0.847 174.581 175.510 -0.136 0.000 1.058 316 N CA -0.378 52.502 53.050 -0.285 0.000 0.865 316 N CB 1.427 39.827 38.487 -0.145 0.000 1.581 316 N HN 0.225 nan 8.380 nan 0.000 0.480 327 R N 2.838 123.297 120.500 -0.068 0.000 2.140 327 R HA -0.147 4.194 4.340 0.001 0.000 0.250 327 R C 1.174 177.429 176.300 -0.075 0.000 1.150 327 R CA 2.249 58.309 56.100 -0.068 0.000 0.966 327 R CB -0.781 29.481 30.300 -0.062 0.000 0.869 327 R HN 0.524 nan 8.270 nan 0.000 0.445 733 H N 0.887 119.913 119.070 -0.073 0.000 2.353 733 H HA 0.038 4.594 4.556 0.001 0.000 0.300 733 H C 2.229 177.495 175.328 -0.103 0.000 1.090 733 H CA 1.834 57.786 56.048 -0.161 0.000 1.327 733 H CB -0.768 28.982 29.762 -0.021 0.000 1.383 733 H HN 0.526 nan 8.280 nan 0.000 0.508 734 A N 1.075 123.961 122.820 0.111 0.000 1.908 734 A HA -0.122 4.198 4.320 0.001 0.000 0.218 734 A C 2.757 180.380 177.584 0.065 0.000 1.181 734 A CA 1.298 53.400 52.037 0.108 0.000 0.627 734 A CB -0.901 18.213 19.000 0.190 0.000 0.818 734 A HN 0.295 nan 8.150 nan 0.000 0.445 735 L N -1.077 120.188 121.223 0.069 0.000 2.093 735 L HA -0.151 4.190 4.340 0.001 0.000 0.208 735 L C 2.630 179.472 176.870 -0.046 0.000 1.085 735 L CA 1.804 56.665 54.840 0.036 0.000 0.755 735 L CB -0.352 41.764 42.059 0.096 0.000 0.904 735 L HN 0.444 nan 8.230 nan 0.000 0.435 736 K N 0.338 120.649 120.400 -0.149 0.000 2.097 736 K HA -0.177 4.143 4.320 0.001 0.000 0.205 736 K C 1.930 178.479 176.600 -0.084 0.000 1.050 736 K CA 1.295 57.473 56.287 -0.182 0.000 0.938 736 K CB 0.130 32.399 32.500 -0.385 0.000 0.718 736 K HN 0.294 nan 8.250 nan 0.000 0.442 737 E N -0.144 120.025 120.200 -0.051 0.000 2.072 737 E HA -0.142 4.208 4.350 0.001 0.000 0.190 737 E C 1.984 178.577 176.600 -0.012 0.000 0.982 737 E CA 0.890 57.278 56.400 -0.021 0.000 0.803 737 E CB -0.092 29.606 29.700 -0.003 0.000 0.755 737 E HN 0.398 nan 8.360 nan 0.000 0.453 738 A N 1.187 124.003 122.820 -0.008 0.000 1.908 738 A HA -0.208 4.112 4.320 0.001 0.000 0.218 738 A C 2.164 179.744 177.584 -0.008 0.000 1.181 738 A CA 1.174 53.207 52.037 -0.006 0.000 0.627 738 A CB -0.645 18.347 19.000 -0.014 0.000 0.818 738 A HN 0.170 nan 8.150 nan 0.000 0.445 739 L N -0.345 120.869 121.223 -0.015 0.000 2.042 739 L HA -0.159 4.181 4.340 0.001 0.000 0.210 739 L C 2.870 179.736 176.870 -0.007 0.000 1.076 739 L CA 2.252 57.085 54.840 -0.012 0.000 0.749 739 L CB -0.490 41.559 42.059 -0.016 0.000 0.893 739 L HN 0.446 nan 8.230 nan 0.000 0.432 740 S N -0.806 114.888 115.700 -0.009 0.000 2.355 740 S HA -0.152 4.318 4.470 0.001 0.000 0.222 740 S C 2.054 176.656 174.600 0.003 0.000 1.031 740 S CA 1.415 59.613 58.200 -0.003 0.000 0.993 740 S CB -0.328 62.868 63.200 -0.007 0.000 0.859 740 S HN 0.386 nan 8.310 nan 0.000 0.453 741 I N 1.216 121.789 120.570 0.005 0.000 2.127 741 I HA -0.169 4.002 4.170 0.001 0.000 0.241 741 I C 2.403 178.534 176.117 0.023 0.000 1.075 741 I CA 1.595 62.903 61.300 0.013 0.000 1.334 741 I CB -0.383 37.624 38.000 0.012 0.000 1.040 741 I HN 0.359 nan 8.210 nan 0.000 0.405 742 I N 0.870 121.453 120.570 0.021 0.000 2.286 742 I HA -0.229 3.942 4.170 0.001 0.000 0.248 742 I C 2.412 178.542 176.117 0.021 0.000 1.115 742 I CA 1.713 63.031 61.300 0.030 0.000 1.392 742 I CB -0.399 37.612 38.000 0.017 0.000 1.065 742 I HN 0.247 nan 8.210 nan 0.000 0.418 743 G N 0.132 108.939 108.800 0.011 0.000 2.462 743 G HA2 -0.292 3.668 3.960 0.001 0.000 0.220 743 G HA3 -0.292 3.668 3.960 0.001 0.000 0.220 743 G C 1.256 176.163 174.900 0.012 0.000 1.121 743 G CA 1.160 46.264 45.100 0.007 0.000 0.758 743 G HN 0.495 nan 8.290 nan 0.000 0.559 744 N N -0.496 118.215 118.700 0.019 0.000 2.416 744 N HA 0.179 4.919 4.740 0.001 0.000 0.177 744 N C 0.899 176.431 175.510 0.035 0.000 1.036 744 N CA -0.278 52.786 53.050 0.022 0.000 0.901 744 N CB 0.247 38.746 38.487 0.020 0.000 0.976 744 N HN 0.311 nan 8.380 nan 0.000 0.444 745 I N 0.000 120.601 120.570 0.052 0.000 2.984 745 I HA 0.000 4.170 4.170 0.001 0.000 0.288 745 I CA 0.000 61.355 61.300 0.091 0.000 1.566 745 I CB 0.000 38.096 38.000 0.160 0.000 1.214 745 I HN 0.000 nan 8.210 nan 0.000 0.494